Th(Al2Cr)4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31411 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Th(Al2Cr)4

MP-ID

mp-31411

Elements

Sites

Density

5.3311

g/cm³

Volume

204.29

Å³

Cell a

6.8531

Cell b

6.8531

Cell c

6.8531

α Angle

97.73

β Angle

97.73

γ Angle

136.98

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
13.89	6.3759	86.7	(0,0,1)
19.69	4.5084	1.6	(1,-1,1)
20.23	4.3897	80.3	(1,0,0)
27.99	3.1879	49.7	(0,0,2)
28.38	3.1451	100.0	(1,0,1)
31.37	2.8514	44.1	(1,-1,2)
34.78	2.5795	58.4	(2,-1,1)
35.73	2.5128	7.5	(1,1,-1)
38.51	2.3378	15.9	(1,1,0)
40.00	2.2542	65.8	(2,-2,2)
40.28	2.2389	94.9	(1,0,2)
41.13	2.1949	90.4	(2,0,0)
42.54	2.1253	14.3	(0,0,3)
45.22	2.0053	6.9	(2,-1,2)
45.99	1.9734	4.5	(1,1,1)
48.28	1.8852	27.4	(2,0,1)
51.69	1.7683	11.5	(2,-2,3)
54.02	1.6974	24.0	(1,0,3)
54.70	1.6780	3.2	(3,-1,1)
55.82	1.6470	5.9	(2,1,-1)
56.73	1.6227	12.5	(1,1,2)
57.85	1.5940	14.1	(0,0,4)
58.06	1.5885	13.0	(2,-1,3)
58.71	1.5726	36.9	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.20298

eV/atom

Energy/atom

-14.63570

eV/atom

Energy above Hull

0.0118

eV/atom

Uncorrected Energy

-6.0488

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0300

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009940

μB/Å³

Elastic Properties

K_VRH

119.170

GPa

G_VRH

87.328

GPa

Young's Modulus E

210.553

GPa

Poisson Ratio ν

0.206

Pugh Ratio K/G

1.365

Vickers Hardness Est.

15.995

GPa

Ductility

Ductile

Anisotropy

0.115

Lame λ

60.951

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

1.3272

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0899

smaller = more stable mixing

VEC

3.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.574

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Al-based Alloy

Matrix Element

Al · 0.615

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1150

Homogeneous Poisson ν

0.2060

Debye Temperature

614.5

Sound Velocity

4,470.9

m/s

Homogeneity

0.2060

Related Tasks

Related computation task IDs (5)

aaadncey aaadrjoh aaaeajio aaaerler aaafxdoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31411

Reference Citation

The crystal structure and related material properties of Th(Al2Cr)4 were obtained from the Materials Project database (MP-ID: mp-31411, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Th(Al2Cr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85313279
_cell_length_b   6.85313279
_cell_length_c   6.85313279
_cell_angle_alpha   97.72608549
_cell_angle_beta   97.72608549
_cell_angle_gamma   136.98081605
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(Al2Cr)4
_chemical_formula_sum   'Th1 Al8 Cr4'
_cell_volume   204.29413978
_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
  Al  Al1  1  0.50000000  0.27583200  0.77583200  1.0
  Al  Al2  1  0.27583200  0.50000000  0.77583200  1.0
  Al  Al3  1  0.72416800  0.50000000  0.22416800  1.0
  Al  Al4  1  0.50000000  0.72416800  0.22416800  1.0
  Al  Al5  1  0.00000000  0.34449700  0.34449700  1.0
  Al  Al6  1  0.00000000  0.65550300  0.65550300  1.0
  Al  Al7  1  0.65550300  0.00000000  0.65550300  1.0
  Al  Al8  1  0.34449700  0.00000000  0.34449700  1.0
  Cr  Cr9  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr10  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr11  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr12  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link