Th(CrB3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-9357 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Th(CrB3)2

MP-ID

mp-9357

Elements

Sites

Density

7.8353

g/cm³

Volume

84.96

Å³

Cell a

3.1094

Cell b

5.5265

Cell c

5.5265

α Angle

72.71

β Angle

73.66

γ Angle

73.66

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
17.21	5.1524	100.0	(0,1,0)
21.30	4.1706	43.5	(0,1,1)
27.22	3.2759	71.7	(0,1,-1)
30.69	2.9135	40.2	(1,0,0)
30.69	2.9135	40.2	(1,1,1)
31.86	2.8091	18.0	(1,1,0)
34.83	2.5762	37.3	(0,2,0)
35.06	2.5595	88.8	(0,2,1)
38.65	2.3299	48.3	(1,0,-1)
38.65	2.3299	48.3	(1,2,1)
41.48	2.1771	47.9	(1,1,-1)
41.48	2.1771	47.9	(1,-1,1)
42.80	2.1127	16.2	(0,2,-1)
43.39	2.0853	6.7	(0,2,2)
43.67	2.0726	4.1	(1,-1,-1)
43.67	2.0726	4.1	(1,2,2)
51.11	1.7871	1.6	(1,2,-1)
51.11	1.7871	1.6	(1,-1,2)
51.98	1.7591	5.7	(0,3,1)
52.23	1.7515	4.8	(1,0,-2)
52.23	1.7515	1.6	(1,1,3)
53.34	1.7175	14.3	(0,3,0)
53.34	1.7175	14.3	(0,0,3)
54.83	1.6744	23.1	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.55004

eV/atom

Energy/atom

-16.96116

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9612

eV/atom

Volume/atom

9.44

Å³

c/a Ratio

1.7774

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.5443

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.366%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2553

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmruo aaadsvjd aaaemcow aaaeujss aaafijyy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9357

Reference Citation

The crystal structure and related material properties of Th(CrB3)2 were obtained from the Materials Project database (MP-ID: mp-9357, 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_Th(CrB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.10936544
_cell_length_b   5.52650597
_cell_length_c   5.52650511
_cell_angle_alpha   72.70564675
_cell_angle_beta   73.66138563
_cell_angle_gamma   73.66136933
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(CrB3)2
_chemical_formula_sum   'Th1 Cr2 B6'
_cell_volume   84.96242868
_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
  Th  Th0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cr  Cr1  1  0.84564553  0.65435447  0.65435447  1.0
  Cr  Cr2  1  0.15435447  0.34564553  0.34564553  1.0
  B  B3  1  0.69652106  0.53957396  0.06738393  1.0
  B  B4  1  0.30347894  0.46042604  0.93261607  1.0
  B  B5  1  0.30347894  0.93261607  0.46042604  1.0
  B  B6  1  0.50000000  0.35925848  0.64074152  1.0
  B  B7  1  0.50000000  0.64074152  0.35925848  1.0
  B  B8  1  0.69652106  0.06738393  0.53957396  1.0

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