Ca3DyTi4O12

High-Entropy Materials HEA

MP-ID: mp-3296037 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca3DyTi4O12

MP-ID

mp-3296037

Elements

Sites

Density

4.9161

g/cm³

Volume

225.03

Å³

Cell a

5.3543

Cell b

5.4964

Cell c

7.6463

α Angle

90.00

β Angle

90.00

γ Angle

89.84

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
11.57	7.6463	50.3	(0,0,1)
16.13	5.4964	25.1	(0,1,0)
16.56	5.3542	23.7	(1,0,0)
19.89	4.4630	30.5	(0,1,1)
20.25	4.3859	30.7	(1,0,1)
23.16	3.8407	2.8	(1,1,0)
23.22	3.8300	1.8	(1,-1,0)
23.27	3.8232	1.5	(0,0,2)
25.96	3.4320	25.7	(1,1,1)
26.02	3.4244	23.8	(1,-1,1)
28.44	3.1386	12.5	(0,1,2)
28.69	3.1114	12.2	(1,0,2)
32.58	2.7482	45.9	(0,2,0)
33.06	2.7096	98.4	(1,1,2)
33.11	2.7058	100.0	(1,-1,2)
33.47	2.6771	47.5	(2,0,0)
34.69	2.5862	14.1	(0,2,1)
35.21	2.5488	3.5	(0,0,3)
35.53	2.5267	6.1	(2,0,1)
36.72	2.4477	5.6	(1,2,0)
36.80	2.4422	2.2	(1,-2,0)
37.32	2.4095	7.4	(2,1,0)
38.62	2.3312	2.8	(1,2,1)
38.70	2.3264	9.7	(1,-2,1)

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Energy Properties

Formation Energy/atom

-3.49501

eV/atom

Energy/atom

-12.32091

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.3209

eV/atom

Volume/atom

11.25

Å³

c/a Ratio

1.4281

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9871

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004390

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

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0629

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0616

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-94.392

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296037

Reference Citation

The crystal structure and related material properties of Ca3DyTi4O12 were obtained from the Materials Project database (MP-ID: mp-3296037, 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

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Raw CIF Data

# generated using pymatgen
data_Ca3DyTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35425882
_cell_length_b   5.49644242
_cell_length_c   7.64630182
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.84007202
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3DyTi4O12
_chemical_formula_sum   'Ca3 Dy1 Ti4 O12'
_cell_volume   225.02500932
_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  0.49138965  0.45549703  0.25000000  1.0
  Ca  Ca1  1  0.98905891  0.04838813  0.75000000  1.0
  Ca  Ca2  1  0.01144800  0.95133153  0.25000000  1.0
  Dy  Dy3  1  0.51261808  0.55953470  0.75000000  1.0
  Ti  Ti4  1  0.00280170  0.49880143  0.49848144  1.0
  Ti  Ti5  1  0.00280170  0.49880143  0.00151856  1.0
  Ti  Ti6  1  0.49801837  0.00339751  0.49842367  1.0
  Ti  Ti7  1  0.49801837  0.00339751  0.00157633  1.0
  O  O8  1  0.09803328  0.47661575  0.75000000  1.0
  O  O9  1  0.92229437  0.52157592  0.25000000  1.0
  O  O10  1  0.41721681  0.97178017  0.75000000  1.0
  O  O11  1  0.58245867  0.02275535  0.25000000  1.0
  O  O12  1  0.78813798  0.78589635  0.95075256  1.0
  O  O13  1  0.20248261  0.20481503  0.45785876  1.0
  O  O14  1  0.20248261  0.20481503  0.04214124  1.0
  O  O15  1  0.78813798  0.78589635  0.54924744  1.0
  O  O16  1  0.69921953  0.29871229  0.94963896  1.0
  O  O17  1  0.29708142  0.70463760  0.46260720  1.0
  O  O18  1  0.29708142  0.70463760  0.03739280  1.0
  O  O19  1  0.69921953  0.29871229  0.55036104  1.0

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