CaLa9Ti5Cr5O30

High-Entropy Materials HEA

MP-ID: mp-694926 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CaLa9Ti5Cr5O30

MP-ID

mp-694926

Elements

Sites

Density

6.0934

g/cm³

Volume

618.48

Å³

Cell a

5.5697

Cell b

9.6982

Cell c

12.4519

α Angle

75.61

β Angle

77.95

γ Angle

73.77

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.41	11.9252	12.1	(0,0,1)
9.70	9.1187	5.4	(0,1,0)
10.96	8.0756	5.2	(0,1,1)
13.36	6.6252	1.8	(0,1,-1)
14.86	5.9626	1.1	(0,0,2)
16.77	5.2874	1.7	(1,0,0)
16.91	5.2425	1.6	(1,1,1)
17.25	5.1415	1.1	(1,1,0)
17.30	5.1265	1.2	(1,0,1)
19.36	4.5857	1.1	(1,0,-1)
19.37	4.5834	1.1	(0,1,-2)
19.38	4.5793	1.1	(0,2,1)
19.47	4.5594	1.3	(0,2,0)
19.65	4.5174	1.1	(1,1,2)
20.72	4.2877	1.1	(1,0,2)
22.24	3.9973	1.1	(0,2,-1)
22.45	3.9600	33.3	(1,-1,1)
22.48	3.9547	33.2	(1,2,0)
22.52	3.9485	32.9	(0,1,3)
31.82	2.8123	95.4	(0,3,-1)
31.83	2.8111	95.1	(1,1,-3)
31.83	2.8111	95.1	(1,-2,-2)
32.15	2.7845	100.0	(2,1,1)
32.18	2.7813	99.2	(1,0,4)

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Energy Properties

Formation Energy/atom

-3.39850

eV/atom

Energy/atom

-9.05073

eV/atom

Energy above Hull

0.0642

eV/atom

Uncorrected Energy

-8.4386

eV/atom

Volume/atom

12.37

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030720

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

1.1539

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5937

J/mol·K

Ω Parameter

0.1364

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0394

smaller = more stable mixing

VEC

3.980

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.981

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7170

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegglk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-694926

Reference Citation

The crystal structure and related material properties of CaLa9Ti5Cr5O30 were obtained from the Materials Project database (MP-ID: mp-694926, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CaLa9Ti5Cr5O30
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56970700
_cell_length_b   9.69818944
_cell_length_c   12.45186878
_cell_angle_alpha   75.61114133
_cell_angle_beta   77.94953869
_cell_angle_gamma   73.76921585
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa9Ti5Cr5O30
_chemical_formula_sum   'Ca1 La9 Ti5 Cr5 O30'
_cell_volume   618.47798027
_cell_formula_units_Z   1
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  0.19979600  0.15270500  0.45105300  1.0
  La  La1  1  0.79950600  0.35043300  0.04575400  1.0
  La  La2  1  0.40045800  0.54661400  0.65259500  1.0
  La  La3  1  0.39756900  0.04883300  0.14708400  1.0
  La  La4  1  0.99859200  0.74983000  0.24721800  1.0
  La  La5  1  0.00307000  0.25113100  0.75081700  1.0
  La  La6  1  0.60115300  0.95099100  0.85387700  1.0
  La  La7  1  0.60125700  0.45033100  0.35176700  1.0
  La  La8  1  0.19988700  0.65038100  0.94891600  1.0
  La  La9  1  0.79968700  0.84990400  0.55042300  1.0
  Ti  Ti10  1  0.60547100  0.19759500  0.59750000  1.0
  Ti  Ti11  1  0.20136700  0.39625100  0.20232900  1.0
  Ti  Ti12  1  0.79639300  0.10018700  0.30183500  1.0
  Ti  Ti13  1  0.39673300  0.80426000  0.40082300  1.0
  Ti  Ti14  1  0.20061500  0.90279000  0.69753000  1.0
  Cr  Cr15  1  0.99834800  0.99987200  0.00062500  1.0
  Cr  Cr16  1  0.79995400  0.60136300  0.79918900  1.0
  Cr  Cr17  1  0.39956500  0.30038900  0.90003700  1.0
  Cr  Cr18  1  0.00148100  0.49916800  0.49981000  1.0
  Cr  Cr19  1  0.60106900  0.69829700  0.10009900  1.0
  O  O20  1  0.45004700  0.02521500  0.63902900  1.0
  O  O21  1  0.04794000  0.22608000  0.23512300  1.0
  O  O22  1  0.93953800  0.06258700  0.62331800  1.0
  O  O23  1  0.91247900  0.00838000  0.16470200  1.0
  O  O24  1  0.68851400  0.18547000  0.43852100  1.0
  O  O25  1  0.66123200  0.42213900  0.83493100  1.0
  O  O26  1  0.53723900  0.26348000  0.22400100  1.0
  O  O27  1  0.65352700  0.13413600  0.97897200  1.0
  O  O28  1  0.51449500  0.20955500  0.76266500  1.0
  O  O29  1  0.28475900  0.39131200  0.03823100  1.0
  O  O30  1  0.25532700  0.62322900  0.43615300  1.0
  O  O31  1  0.14120200  0.46739700  0.82065900  1.0
  O  O32  1  0.26320500  0.33916500  0.57769100  1.0
  O  O33  1  0.14067800  0.18009900  0.96363700  1.0
  O  O34  1  0.11551500  0.40747800  0.36254100  1.0
  O  O35  1  0.88555100  0.59528100  0.63386100  1.0
  O  O36  1  0.85979700  0.81697100  0.03665100  1.0
  O  O37  1  0.74023500  0.66286300  0.42193900  1.0
  O  O38  1  0.86046300  0.53396800  0.17950300  1.0
  O  O39  1  0.74571700  0.37760800  0.56372300  1.0
  O  O40  1  0.71334200  0.60573100  0.96469700  1.0
  O  O41  1  0.48719600  0.79003700  0.23732700  1.0
  O  O42  1  0.34808100  0.86400300  0.02289100  1.0
  O  O43  1  0.45599300  0.73792800  0.77612800  1.0
  O  O44  1  0.34317800  0.57510400  0.16429600  1.0
  O  O45  1  0.31287100  0.81222600  0.56285700  1.0
  O  O46  1  0.08659700  0.99095800  0.83545500  1.0
  O  O47  1  0.06180800  0.93469900  0.37412900  1.0
  O  O48  1  0.94450900  0.78002300  0.76340400  1.0
  O  O49  1  0.54699400  0.97555100  0.36368100  1.0

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