Ca7La3Ti5Cr5O30

High-Entropy Materials HEA

MP-ID: mp-744008 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca7La3Ti5Cr5O30

MP-ID

mp-744008

Elements

Sites

100

Density

4.7880

g/cm³

Volume

1,162.91

Å³

Cell a

5.4770

Cell b

5.5208

Cell c

38.4589

α Angle

90.00

β Angle

90.00

γ Angle

89.81

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
2.30	38.4589	9.1	(0,0,1)
6.90	12.8196	6.5	(0,0,3)
9.20	9.6147	9.9	(0,0,4)
11.50	7.6918	3.8	(0,0,5)
13.82	6.4098	4.7	(0,0,6)
16.05	5.5208	1.1	(0,1,0)
16.13	5.4941	1.4	(0,0,7)
16.18	5.4770	3.5	(1,0,0)
16.71	5.3065	8.1	(0,1,2)
16.83	5.2675	7.9	(1,0,2)
17.49	5.0706	2.4	(0,1,3)
17.61	5.0366	2.3	(1,0,3)
18.53	4.7877	11.6	(0,1,4)
18.65	4.7590	11.0	(1,0,4)
19.79	4.4851	2.9	(0,1,5)
19.90	4.4615	3.5	(1,0,5)
21.24	4.1831	8.2	(0,1,6)
21.34	4.1639	9.0	(1,0,6)
22.84	3.8943	1.5	(0,1,7)
22.93	3.8789	1.3	(1,0,7)
23.88	3.7264	1.2	(1,1,3)
23.95	3.7153	1.1	(1,-1,3)
24.55	3.6255	3.3	(0,1,8)
24.64	3.6130	3.4	(1,0,8)

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Energy Properties

Formation Energy/atom

-3.25703

eV/atom

Energy/atom

-8.55760

eV/atom

Energy above Hull

0.0208

eV/atom

Uncorrected Energy

-7.9455

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

7.0219

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2111

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0689

J/mol·K

Ω Parameter

0.1451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0571

smaller = more stable mixing

VEC

3.860

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7525

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebdgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-744008

Reference Citation

The crystal structure and related material properties of Ca7La3Ti5Cr5O30 were obtained from the Materials Project database (MP-ID: mp-744008, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca7La3Ti5Cr5O30
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47702325
_cell_length_b   5.52084328
_cell_length_c   38.45887600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.81378306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7La3Ti5Cr5O30
_chemical_formula_sum   'Ca14 La6 Ti10 Cr10 O60'
_cell_volume   1162.90515710
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.01370100  0.96758800  0.15000000  1.0
  Ca  Ca1  1  0.01226900  0.96786000  0.55043400  1.0
  Ca  Ca2  1  0.01226900  0.96786000  0.74956600  1.0
  Ca  Ca3  1  0.48888400  0.46249900  0.35122400  1.0
  Ca  Ca4  1  0.48795000  0.46011800  0.15000000  1.0
  Ca  Ca5  1  0.48888400  0.46249900  0.94877600  1.0
  Ca  Ca6  1  0.51047800  0.54001100  0.65000000  1.0
  Ca  Ca7  1  0.51113200  0.53771700  0.45039000  1.0
  Ca  Ca8  1  0.51113200  0.53771700  0.84961000  1.0
  Ca  Ca9  1  0.98907500  0.03252200  0.05145600  1.0
  Ca  Ca10  1  0.98907500  0.03252200  0.24854400  1.0
  Ca  Ca11  1  0.98682100  0.03276600  0.65000000  1.0
  Ca  Ca12  1  0.98688400  0.03378900  0.45238200  1.0
  Ca  Ca13  1  0.98688400  0.03378900  0.84761800  1.0
  La  La14  1  0.00763300  0.97445700  0.35040500  1.0
  La  La15  1  0.00763300  0.97445700  0.94959500  1.0
  La  La16  1  0.49103000  0.46848600  0.55012000  1.0
  La  La17  1  0.49103000  0.46848600  0.74988000  1.0
  La  La18  1  0.50721400  0.53023800  0.05029500  1.0
  La  La19  1  0.50721400  0.53023800  0.24970500  1.0
  Ti  Ti20  1  0.00027300  0.49899300  0.99961500  1.0
  Ti  Ti21  1  0.00165600  0.49972300  0.10141100  1.0
  Ti  Ti22  1  0.00165600  0.49972300  0.19858900  1.0
  Ti  Ti23  1  0.00027300  0.49899300  0.30038500  1.0
  Ti  Ti24  1  0.99856600  0.49935100  0.40217000  1.0
  Ti  Ti25  1  0.99682100  0.50128100  0.49983600  1.0
  Ti  Ti26  1  0.99739400  0.50083400  0.60135000  1.0
  Ti  Ti27  1  0.99739400  0.50083400  0.69865000  1.0
  Ti  Ti28  1  0.99856600  0.49935100  0.89783000  1.0
  Ti  Ti29  1  0.99682100  0.50128100  0.80016400  1.0
  Cr  Cr30  1  0.50112500  0.99960900  0.10119000  1.0
  Cr  Cr31  1  0.50072900  0.99977800  0.00015100  1.0
  Cr  Cr32  1  0.50072900  0.99977800  0.29984900  1.0
  Cr  Cr33  1  0.50112500  0.99960900  0.19881000  1.0
  Cr  Cr34  1  0.49868400  0.99953900  0.40168500  1.0
  Cr  Cr35  1  0.49937800  0.99994200  0.49971300  1.0
  Cr  Cr36  1  0.49874100  0.00013000  0.60103500  1.0
  Cr  Cr37  1  0.49874100  0.00013000  0.69896500  1.0
  Cr  Cr38  1  0.49868400  0.99953900  0.89831500  1.0
  Cr  Cr39  1  0.49937800  0.99994200  0.80028700  1.0
  O  O40  1  0.07092300  0.48348100  0.05021900  1.0
  O  O41  1  0.07092300  0.48348100  0.24978100  1.0
  O  O42  1  0.08520800  0.47844800  0.44961800  1.0
  O  O43  1  0.08520800  0.47529300  0.65000000  1.0
  O  O44  1  0.08520800  0.47844800  0.85038200  1.0
  O  O45  1  0.21827400  0.22418800  0.19103400  1.0
  O  O46  1  0.22534200  0.22313300  0.39166100  1.0
  O  O47  1  0.22062900  0.22271400  0.59096300  1.0
  O  O48  1  0.21827400  0.22418800  0.10896600  1.0
  O  O49  1  0.22410200  0.22787100  0.30823300  1.0
  O  O50  1  0.21653700  0.22293100  0.79107200  1.0
  O  O51  1  0.22410200  0.22787100  0.99176700  1.0
  O  O52  1  0.21653700  0.22293100  0.50892800  1.0
  O  O53  1  0.22062900  0.22271400  0.70903700  1.0
  O  O54  1  0.22534200  0.22313300  0.90833900  1.0
  O  O55  1  0.27901600  0.71650300  0.30846000  1.0
  O  O56  1  0.27983500  0.71496700  0.10851200  1.0
  O  O57  1  0.27983500  0.71496700  0.19148800  1.0
  O  O58  1  0.27840400  0.72129900  0.39136200  1.0
  O  O59  1  0.27478100  0.71944200  0.50770500  1.0
  O  O60  1  0.27660500  0.71953700  0.59225200  1.0
  O  O61  1  0.27660500  0.71953700  0.70774800  1.0
  O  O62  1  0.27840400  0.72129900  0.90863800  1.0
  O  O63  1  0.27901600  0.71650300  0.99154000  1.0
  O  O64  1  0.27478100  0.71944200  0.79229500  1.0
  O  O65  1  0.41506300  0.98578400  0.05099200  1.0
  O  O66  1  0.41506300  0.98578400  0.24900800  1.0
  O  O67  1  0.41582100  0.98259000  0.65000000  1.0
  O  O68  1  0.41497600  0.98227300  0.85139900  1.0
  O  O69  1  0.41497600  0.98227300  0.44860100  1.0
  O  O70  1  0.57498200  0.01743700  0.35170300  1.0
  O  O71  1  0.58463200  0.01259900  0.55066300  1.0
  O  O72  1  0.58555300  0.01676000  0.15000000  1.0
  O  O73  1  0.58463200  0.01259900  0.74933700  1.0
  O  O74  1  0.57498200  0.01743700  0.94829700  1.0
  O  O75  1  0.72948600  0.27701300  0.00772500  1.0
  O  O76  1  0.72258400  0.28042600  0.09214400  1.0
  O  O77  1  0.72258400  0.28042600  0.20785600  1.0
  O  O78  1  0.72948600  0.27701300  0.29227500  1.0
  O  O79  1  0.72546900  0.27866200  0.40864400  1.0
  O  O80  1  0.71944500  0.28459800  0.60840200  1.0
  O  O81  1  0.71923500  0.28548900  0.80846500  1.0
  O  O82  1  0.72546900  0.27866200  0.89135600  1.0
  O  O83  1  0.71923500  0.28548900  0.49153500  1.0
  O  O84  1  0.71944500  0.28459800  0.69159800  1.0
  O  O85  1  0.77918300  0.77628000  0.09097100  1.0
  O  O86  1  0.78523400  0.77763800  0.29137500  1.0
  O  O87  1  0.77958300  0.77334500  0.49118900  1.0
  O  O88  1  0.78066900  0.77527800  0.69112500  1.0
  O  O89  1  0.78523400  0.77763800  0.00862500  1.0
  O  O90  1  0.77918300  0.77628000  0.20902900  1.0
  O  O91  1  0.78363900  0.78241400  0.89109600  1.0
  O  O92  1  0.78363900  0.78241400  0.40890400  1.0
  O  O93  1  0.78066900  0.77527800  0.60887500  1.0
  O  O94  1  0.77958300  0.77334500  0.80881100  1.0
  O  O95  1  0.91314100  0.52406700  0.15000000  1.0
  O  O96  1  0.91988500  0.51363700  0.35028200  1.0
  O  O97  1  0.92945900  0.51627300  0.55005700  1.0
  O  O98  1  0.92945900  0.51627300  0.74994300  1.0
  O  O99  1  0.91988500  0.51363700  0.94971800  1.0

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