AlCo3
Traditional Materials TRAMP-ID: mp-1080667 · Space group: P6_3/mmc (#194)
Basic Information
Formula
AlCo3
MP-ID
mp-1080667
Elements
2
Sites
8
Density
7.4283
g/cm³
Volume
91.11
ų
Cell a
5.0744
Å
Cell b
5.0744
Å
Cell c
4.0857
Å
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
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.21 | 4.3945 | 5.6 | (1,0,-1,0) |
| 29.86 | 2.9922 | 9.1 | (1,0,-1,1) |
| 35.38 | 2.5372 | 2.8 | (2,-1,-1,0) |
| 35.38 | 2.5372 | 1.4 | (1,1,-2,0) |
| 41.08 | 2.1973 | 25.1 | (2,0,-2,0) |
| 44.34 | 2.0428 | 26.6 | (0,0,0,2) |
| 46.95 | 1.9352 | 100.0 | (2,0,-2,1) |
| 57.96 | 1.5912 | 1.2 | (2,-1,-1,2) |
| 60.14 | 1.5387 | 1.8 | (3,-1,-2,1) |
| 62.03 | 1.4961 | 13.6 | (2,0,-2,2) |
| 74.85 | 1.2686 | 10.0 | (4,-2,-2,0) |
| 74.85 | 1.2686 | 5.0 | (2,2,-4,0) |
| 83.52 | 1.1576 | 16.5 | (2,0,-2,3) |
| 89.13 | 1.0986 | 1.6 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
-0.17836
eV/atom
Energy/atom
-11.78706
eV/atom
Energy above Hull
0.0999
eV/atom
Uncorrected Energy
-6.4735
eV/atom
Volume/atom
11.39
ų
c/a Ratio
0.8052
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.3962
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.081180
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.865
Family
Co-based Alloy
Matrix Element
Co · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1080667
Reference Citation
The crystal structure and related material properties of AlCo3 were obtained from the Materials Project database (MP-ID: mp-1080667, 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_AlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07436252
_cell_length_b 5.07436252
_cell_length_c 4.08565000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000677
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCo3
_chemical_formula_sum 'Al2 Co6'
_cell_volume 91.10762866
_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 0.33333300 0.66666700 0.75000000 1.0
Al Al1 1 0.66666700 0.33333300 0.25000000 1.0
Co Co2 1 0.83512600 0.16487400 0.75000000 1.0
Co Co3 1 0.83512600 0.67025200 0.75000000 1.0
Co Co4 1 0.32974800 0.16487400 0.75000000 1.0
Co Co5 1 0.16487400 0.83512600 0.25000000 1.0
Co Co6 1 0.16487400 0.32974800 0.25000000 1.0
Co Co7 1 0.67025200 0.83512600 0.25000000 1.0
