AlCr2C

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-9956 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AlCr2C

MP-ID

mp-9956

Elements

Sites

Density

5.4519

g/cm³

Volume

87.10

Å³

Cell a

2.8251

Cell b

2.8251

Cell c

12.6014

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 21)

2θ	d (Å)	I	hkl
14.06	6.3007	30.2	(0,0,0,2)
28.33	3.1503	1.5	(0,0,0,4)
36.73	2.4466	18.9	(1,0,-1,0)
37.44	2.4018	4.2	(1,0,-1,1)
37.44	2.4018	2.1	(0,1,-1,1)
42.77	2.1141	100.0	(1,0,-1,3)
43.07	2.1002	18.7	(0,0,0,6)
47.03	1.9323	3.2	(1,0,-1,4)
57.86	1.5936	10.6	(1,0,-1,6)
57.86	1.5936	5.3	(0,1,-1,6)
64.24	1.4500	1.4	(1,0,-1,7)
66.15	1.4126	6.1	(2,-1,-1,0)
66.15	1.4126	12.1	(1,1,-2,0)
68.02	1.3783	1.0	(1,1,-2,2)
78.13	1.2233	1.2	(2,0,-2,0)
78.75	1.2152	9.3	(1,0,-1,9)
78.75	1.2152	4.6	(0,1,-1,9)
82.05	1.1745	8.3	(2,0,-2,3)
82.05	1.1745	4.2	(0,2,-2,3)
82.25	1.1721	4.8	(2,-1,-1,6)
82.25	1.1721	9.7	(1,1,-2,6)

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Energy Properties

Formation Energy/atom

-0.17223

eV/atom

Energy/atom

-8.24289

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7661

eV/atom

Volume/atom

10.89

Å³

c/a Ratio

4.4605

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0043

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

188.491

GPa

G_VRH

140.846

GPa

Young's Modulus E

338.280

GPa

Poisson Ratio ν

0.201

Pugh Ratio K/G

1.338

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.021

Lame λ

94.594

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.4529

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.017%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3931

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmqgo aaadretb aaaemdqs aaaeuhpf aaafjiee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9956

Reference Citation

The crystal structure and related material properties of AlCr2C were obtained from the Materials Project database (MP-ID: mp-9956, 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…

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Raw CIF Data

# generated using pymatgen
data_AlCr2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82510133
_cell_length_b   2.82510080
_cell_length_c   12.60137368
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000610
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCr2C
_chemical_formula_sum   'Al2 Cr4 C2'
_cell_volume   87.09966264
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.24997767  1.0
  Al  Al1  1  0.33333300  0.66666700  0.75003088  1.0
  Cr  Cr2  1  0.33333300  0.66666700  0.41494116  1.0
  Cr  Cr3  1  0.66666700  0.33333300  0.91506753  1.0
  Cr  Cr4  1  0.66666700  0.33333300  0.58500738  1.0
  Cr  Cr5  1  0.33333300  0.66666700  0.08498575  1.0
  C  C6  1  0.00000000  0.00000000  0.49998248  1.0
  C  C7  1  0.00000000  0.00000000  0.00000814  1.0

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