Al(CrB)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7692 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Al(CrB)2

MP-ID

mp-7692

Elements

Sites

Density

5.4522

g/cm³

Volume

46.48

Å³

Cell a

2.9084

Cell b

2.9093

Cell c

5.6819

α Angle

90.00

β Angle

104.83

γ Angle

90.00

Space Group

Cmmm

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
16.14	5.4927	17.3	(0,0,1)
30.73	2.9093	34.2	(0,1,0)
31.83	2.8115	16.3	(1,0,0)
32.60	2.7464	22.3	(0,0,2)
34.90	2.5709	22.9	(0,1,1)
39.57	2.2774	54.9	(1,0,1)
39.57	2.2774	54.9	(1,0,-2)
44.83	2.0217	100.0	(1,1,0)
45.41	1.9971	79.9	(0,1,2)
49.80	1.8309	24.2	(0,0,3)
50.92	1.7933	25.3	(1,1,1)
50.92	1.7933	25.3	(1,1,-2)
52.18	1.7531	3.9	(1,0,2)
52.18	1.7531	3.9	(1,0,-3)
59.67	1.5496	5.7	(0,1,3)
61.78	1.5015	2.5	(1,1,2)
61.78	1.5015	2.5	(1,1,-3)
64.01	1.4547	18.9	(0,2,0)
64.03	1.4542	18.8	(2,0,-1)
67.86	1.3811	5.3	(1,0,3)
67.86	1.3811	5.3	(1,0,-4)
68.31	1.3732	2.6	(0,0,4)
72.69	1.3007	4.4	(2,1,-1)
73.27	1.2920	2.0	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.38110

eV/atom

Energy/atom

-10.69540

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6954

eV/atom

Volume/atom

9.30

Å³

c/a Ratio

1.9537

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0011

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

227.310

GPa

G_VRH

178.062

GPa

Young's Modulus E

423.582

GPa

Poisson Ratio ν

0.189

Pugh Ratio K/G

1.277

Vickers Hardness Est.

28.156

GPa

Ductility

Ductile

Anisotropy

0.080

Lame λ

108.602

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4564

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.796%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1952

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Cr-rich Multi-Component

Matrix Element

Cr · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0800

Homogeneous Poisson ν

0.1890

Debye Temperature

892.1

Sound Velocity

6,302.0

m/s

Homogeneity

0.1890

Related Tasks

Related computation task IDs (5)

aaaciwse aaaemhzf aaaeukaz aaafatnt aaafwwjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7692

Reference Citation

The crystal structure and related material properties of Al(CrB)2 were obtained from the Materials Project database (MP-ID: mp-7692, 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_Al(CrB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.90835497
_cell_length_b   2.90931293
_cell_length_c   5.68193713
_cell_angle_alpha   90.00000000
_cell_angle_beta   104.82868245
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(CrB)2
_chemical_formula_sum   'Al1 Cr2 B2'
_cell_volume   46.47548390
_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
  Al  Al0  1  -0.00000519  -0.00000000  -0.00001039  1.0
  Cr  Cr1  1  0.35185486  0.50000000  0.70370971  1.0
  Cr  Cr2  1  0.64814189  0.50000000  0.29628477  1.0
  B  B3  1  0.20504694  -0.00000000  0.41009587  1.0
  B  B4  1  0.79496151  -0.00000000  0.58992103  1.0

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