AlCo3

传统材料 TRA

MP-ID: mp-1018101 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

AlCo3

MP-ID

mp-1018101

Elements

Sites

Density

7.4063

g/cm³

Volume

45.69

Å³

Cell a

3.5750

Cell b

3.5750

Cell c

3.5750

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 8)

2θ	d (Å)	I	hkl
24.91	3.5750	9.5	(1,0,0)
35.51	2.5279	7.6	(1,1,0)
43.86	2.0640	100.0	(1,1,1)
51.10	1.7875	46.5	(2,0,0)
57.66	1.5988	3.2	(2,1,0)
63.77	1.4595	2.3	(2,1,1)
75.17	1.2639	26.9	(2,2,0)
80.62	1.1917	1.3	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.15543

eV/atom

Energy/atom

-11.76412

eV/atom

Energy above Hull

0.1228

eV/atom

Uncorrected Energy

-6.4506

eV/atom

Volume/atom

11.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8780

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.084880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.849

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaacitat aaadrhbe aaadxmwk aaaeskni aaafiulj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018101

Reference Citation

The crystal structure and related material properties of AlCo3 were obtained from the Materials Project database (MP-ID: mp-1018101, 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_AlCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57494800
_cell_length_b   3.57494800
_cell_length_c   3.57494800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCo3
_chemical_formula_sum   'Al1 Co3'
_cell_volume   45.68874063
_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  0.50000000  0.50000000  0.00000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.50000000  1.0

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