AlCrCo2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10883 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

AlCrCo2

MP-ID

mp-10883

Elements

Sites

Density

7.0249

g/cm³

Volume

46.53

Å³

Cell a

4.0372

Cell b

4.0372

Cell c

4.0372

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
27.05	3.2964	4.9	(1,1,1)
31.33	2.8547	6.3	(1,1,0)
44.90	2.0186	100.0	(2,1,1)
53.21	1.7215	1.8	(2,2,1)
55.78	1.6482	1.6	(2,2,2)
65.38	1.4274	14.8	(2,2,0)
74.29	1.2767	1.8	(3,2,1)
82.83	1.1654	28.9	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.22063

eV/atom

Energy/atom

-12.28911

eV/atom

Energy above Hull

0.0576

eV/atom

Uncorrected Energy

-7.1520

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064470

μB/Å³

Elastic Properties

K_VRH

199.303

GPa

G_VRH

96.223

GPa

Young's Modulus E

248.653

GPa

Poisson Ratio ν

0.292

Pugh Ratio K/G

2.071

Vickers Hardness Est.

9.338

GPa

Ductility

Brittle

Anisotropy

1.384

Lame λ

135.154

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.0264

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.729%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1238

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.680

Family

Co-based Alloy

Matrix Element

Co · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3840

Homogeneous Poisson ν

0.2920

Debye Temperature

542.5

Sound Velocity

4,129.8

m/s

Homogeneity

0.2920

Related Tasks

Related computation task IDs (5)

aaadmmaz aaadrlss aaadxzcd aaaeulth aaafsrfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10883

Reference Citation

The crystal structure and related material properties of AlCrCo2 were obtained from the Materials Project database (MP-ID: mp-10883, 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_AlCrCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03721768
_cell_length_b   4.03721768
_cell_length_c   4.03721768
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrCo2
_chemical_formula_sum   'Al1 Cr1 Co2'
_cell_volume   46.52983390
_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  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.75000000  0.75000000  0.75000000  1.0
  Co  Co3  1  0.25000000  0.25000000  0.25000000  1.0

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