AlCo3C

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10037 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

AlCo3C

MP-ID

mp-10037

Elements

Sites

Density

6.9444

g/cm³

Volume

51.60

Å³

Cell a

3.7229

Cell b

3.7229

Cell c

3.7229

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
23.90	3.7229	18.5	(1,0,0)
34.06	2.6325	4.0	(1,1,0)
42.04	2.1494	100.0	(1,1,1)
48.93	1.8615	56.0	(2,0,0)
55.17	1.6649	5.7	(2,1,0)
60.96	1.5199	1.5	(2,1,1)
71.70	1.3163	32.4	(2,2,0)
76.81	1.2410	2.3	(3,0,0)
86.75	1.1225	32.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.20123

eV/atom

Energy/atom

-11.47763

eV/atom

Energy above Hull

0.0214

eV/atom

Uncorrected Energy

-7.0831

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

232.832

GPa

G_VRH

114.737

GPa

Young's Modulus E

295.647

GPa

Poisson Ratio ν

0.288

Pugh Ratio K/G

2.029

Vickers Hardness Est.

11.008

GPa

Ductility

Brittle

Anisotropy

0.455

Lame λ

156.341

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4550

Homogeneous Poisson ν

0.2880

Debye Temperature

619.8

Sound Velocity

4,533.6

m/s

Homogeneity

0.2880

Related Tasks

Related computation task IDs (5)

aaaddvgz aaadmtjz aaadsupk aaaequhl aaafbyrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10037

Reference Citation

The crystal structure and related material properties of AlCo3C were obtained from the Materials Project database (MP-ID: mp-10037, 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_AlCo3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72291100
_cell_length_b   3.72291100
_cell_length_c   3.72291100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCo3C
_chemical_formula_sum   'Al1 Co3 C1'
_cell_volume   51.59979334
_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
  Co  Co1  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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