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HEAS Data Platform · Materials Science Database

CaTbUAs3

高熵材料 HEA

MP-ID: mp-3251004 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
CaTbUAs3
MP-ID
mp-3251004
Elements
4
Sites
6
Density
7.1620
g/cm³
Volume
153.44
ų
Cell a
7.2135
Å
Cell b
7.2135
Å
Cell c
7.2135
Å
α Angle
146.27
°
β Angle
132.02
°
γ Angle
59.93
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.17 6.2492 19.1 (1,1,-1)
16.69 5.3103 27.1 (1,0,0)
22.40 3.9691 11.4 (0,1,0)
26.15 3.4073 6.2 (1,-1,0)
26.15 3.4073 6.2 (0,0,1)
26.24 3.3967 12.5 (2,1,-1)
28.57 3.1246 2.6 (2,2,-2)
29.87 2.9915 6.9 (2,0,-1)
29.87 2.9915 2.3 (1,1,-2)
30.27 2.9528 100.0 (1,2,-1)
30.48 2.9331 49.5 (1,-1,1)
33.76 2.6551 5.1 (2,0,0)
38.15 2.3589 3.1 (2,-1,0)
38.15 2.3589 1.5 (1,0,1)
38.15 2.3589 1.5 (0,1,-2)
39.12 2.3029 5.0 (3,1,-2)
39.12 2.3029 5.0 (2,2,-1)
39.17 2.2996 1.4 (3,2,-2)
42.10 2.1461 3.3 (2,3,-2)
43.23 2.0929 19.0 (1,-1,-1)
43.44 2.0831 18.2 (3,3,-3)
43.49 2.0809 37.1 (3,0,-1)
43.49 2.0809 18.6 (2,1,0)
43.49 2.0809 18.6 (1,2,-3)
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Energy Properties

Formation Energy/atom
-1.48156
eV/atom
Energy/atom
-28.53646
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.5365
eV/atom
Volume/atom
25.57
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.013030
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3298
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.177%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5225
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8962
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczeq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251004
Reference Citation

The crystal structure and related material properties of CaTbUAs3 were obtained from the Materials Project database (MP-ID: mp-3251004, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_CaTbUAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21351077
_cell_length_b   7.21351018
_cell_length_c   7.21350927
_cell_angle_alpha   146.26836664
_cell_angle_beta   132.01651285
_cell_angle_gamma   59.93432748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTbUAs3
_chemical_formula_sum   'Ca1 Tb1 U1 As3'
_cell_volume   153.44100799
_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  0.66750483  0.66750483  0.00000000  1.0
  Tb  Tb1  1  0.33180877  0.33180877  1.00000000  1.0
  U  U2  1  0.00162226  0.00162226  1.00000000  1.0
  As  As3  1  0.49300490  0.99300490  0.50000000  1.0
  As  As4  1  0.16204631  0.66204631  0.50000000  1.0
  As  As5  1  0.84401393  0.34401393  0.50000000  1.0
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