CaTmU4O12

High-Entropy Materials HEA

MP-ID: mp-3294654 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

CaTmU4O12

MP-ID

mp-3294654

Elements

Sites

Density

9.7441

g/cm³

Volume

230.59

Å³

Cell a

6.6486

Cell b

6.6486

Cell c

6.4259

α Angle

80.09

β Angle

80.09

γ Angle

120.14

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
14.69	6.0318	24.3	(0,0,1)
15.38	5.7618	9.1	(1,-1,0)
16.18	5.4790	8.1	(1,0,0)
16.18	5.4790	8.1	(0,1,0)
18.28	4.8542	6.4	(1,0,1)
18.28	4.8542	6.4	(0,1,1)
21.33	4.1664	9.4	(1,-1,1)
25.05	3.5543	5.9	(1,0,-1)
27.28	3.2694	10.9	(2,-1,0)
27.33	3.2635	5.4	(1,1,1)
28.60	3.1207	100.0	(2,-1,1)
28.60	3.1207	100.0	(1,-2,-1)
28.67	3.1140	99.6	(1,1,0)
29.15	3.0637	3.8	(1,0,2)
29.62	3.0159	91.7	(0,0,2)
31.04	2.8809	1.7	(2,-2,0)
31.51	2.8397	3.2	(2,0,1)
32.69	2.7395	2.8	(2,0,0)
33.46	2.6784	45.1	(2,-1,-1)
33.46	2.6784	45.1	(1,-2,1)
33.49	2.6761	45.1	(1,1,2)
33.54	2.6720	1.3	(1,-1,-2)
33.54	2.6720	1.3	(1,-1,2)
34.50	2.5996	2.3	(2,-2,1)

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Energy Properties

Formation Energy/atom

-3.72541

eV/atom

Energy/atom

-27.81418

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8142

eV/atom

Volume/atom

12.81

Å³

c/a Ratio

0.9665

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.391%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0144

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfltm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294654

Reference Citation

The crystal structure and related material properties of CaTmU4O12 were obtained from the Materials Project database (MP-ID: mp-3294654, 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_CaTmU4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64863114
_cell_length_b   6.64863044
_cell_length_c   6.42590376
_cell_angle_alpha   80.09195683
_cell_angle_beta   80.09195388
_cell_angle_gamma   120.13543673
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTmU4O12
_chemical_formula_sum   'Ca1 Tm1 U4 O12'
_cell_volume   230.59176021
_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  0.50000978  0.49999022  0.50000000  1.0
  Tm  Tm1  1  0.83301940  0.16698060  0.50000000  1.0
  U  U2  1  0.16732554  0.83267446  0.50000000  1.0
  U  U3  1  0.66799118  0.33200882  1.00000000  1.0
  U  U4  1  0.99728281  0.00271719  0.00000000  1.0
  U  U5  1  0.33499338  0.66500662  0.00000000  1.0
  O  O6  1  0.10653969  0.10377114  0.64407703  1.0
  O  O7  1  0.70653464  0.04557560  0.88521448  1.0
  O  O8  1  0.95442440  0.29346536  0.11478552  1.0
  O  O9  1  0.35891466  0.36144466  0.90268830  1.0
  O  O10  1  0.04194003  0.70138766  0.88997982  1.0
  O  O11  1  0.54215460  0.20222645  0.35865342  1.0
  O  O12  1  0.89622886  0.89346031  0.35592297  1.0
  O  O13  1  0.45306022  0.79535944  0.64201379  1.0
  O  O14  1  0.63855534  0.64108534  0.09731170  1.0
  O  O15  1  0.29861234  0.95805997  0.11002018  1.0
  O  O16  1  0.79777355  0.45784540  0.64134658  1.0
  O  O17  1  0.20464056  0.54693978  0.35798621  1.0

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