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ThCrSb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1208150 · Space group: Pbcm (#57)

Basic Information

Formula
ThCrSb3
MP-ID
mp-1208150
Elements
3
Sites
20
Density
8.5020
g/cm³
Volume
507.27
ų
Cell a
6.2000
Å
Cell b
6.3152
Å
Cell c
12.9559
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
6.82 12.9559 3.7 (0,0,1)
13.67 6.4779 4.0 (0,0,2)
20.57 4.3186 2.9 (0,0,3)
21.22 4.1868 35.5 (1,1,1)
24.36 3.6535 19.0 (1,1,2)
27.54 3.2390 15.1 (0,0,4)
28.26 3.1576 12.9 (0,2,0)
28.80 3.1000 23.0 (2,0,0)
28.89 3.0904 11.3 (1,1,3)
29.11 3.0678 1.5 (0,2,1)
29.63 3.0149 7.9 (2,0,1)
31.52 2.8384 68.0 (0,2,2)
31.80 2.8137 7.2 (1,2,0)
32.01 2.7963 48.4 (2,0,2)
32.57 2.7496 8.3 (1,2,1)
32.92 2.7207 2.6 (2,1,1)
34.31 2.6135 100.0 (1,1,4)
34.62 2.5912 22.4 (0,0,5)
34.76 2.5808 3.0 (1,2,2)
35.10 2.5569 5.4 (2,1,2)
35.21 2.5489 29.8 (0,2,3)
35.65 2.5184 35.1 (2,0,3)
38.17 2.3575 1.4 (1,2,3)
38.48 2.3392 7.2 (2,1,3)
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Energy Properties

Formation Energy/atom
-0.53801
eV/atom
Energy/atom
-33.67152
eV/atom
Energy above Hull
0.0298
eV/atom
Uncorrected Energy
-6.2954
eV/atom
Volume/atom
25.36
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
10.6178
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.020930
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.600
Element Family
PostTransition-Noble
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
1.2213
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.457%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3016
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
9.065
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.514
Family
Sb-rich Multi-Component
Matrix Element
Sb · 0.600

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1208150
Reference Citation

The crystal structure and related material properties of ThCrSb3 were obtained from the Materials Project database (MP-ID: mp-1208150, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ThCrSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19999200
_cell_length_b   6.31517100
_cell_length_c   12.95584900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCrSb3
_chemical_formula_sum   'Th4 Cr4 Sb12'
_cell_volume   507.27343714
_cell_formula_units_Z   4
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
  Th  Th0  1  0.25000000  0.50356900  0.30767100  1.0
  Th  Th1  1  0.75000000  0.49643100  0.69232900  1.0
  Th  Th2  1  0.25000000  0.00356900  0.69232900  1.0
  Th  Th3  1  0.75000000  0.99643100  0.30767100  1.0
  Cr  Cr4  1  0.00000000  0.75000000  0.90671300  1.0
  Cr  Cr5  1  0.00000000  0.25000000  0.09328700  1.0
  Cr  Cr6  1  0.50000000  0.25000000  0.09328700  1.0
  Cr  Cr7  1  0.50000000  0.75000000  0.90671300  1.0
  Sb  Sb8  1  0.00000000  0.75000000  0.50144500  1.0
  Sb  Sb9  1  0.00000000  0.25000000  0.49855500  1.0
  Sb  Sb10  1  0.50000000  0.25000000  0.49855500  1.0
  Sb  Sb11  1  0.50000000  0.75000000  0.50144500  1.0
  Sb  Sb12  1  0.25000000  0.59521100  0.06123500  1.0
  Sb  Sb13  1  0.75000000  0.40478900  0.93876500  1.0
  Sb  Sb14  1  0.25000000  0.09521100  0.93876500  1.0
  Sb  Sb15  1  0.75000000  0.90478900  0.06123500  1.0
  Sb  Sb16  1  0.25000000  0.00452100  0.23038900  1.0
  Sb  Sb17  1  0.75000000  0.99547900  0.76961100  1.0
  Sb  Sb18  1  0.25000000  0.50452100  0.76961100  1.0
  Sb  Sb19  1  0.75000000  0.49547900  0.23038900  1.0
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