Al3P
传统材料 TRAMP-ID: mp-1183180 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Al3P
MP-ID
mp-1183180
Elements
2
Sites
8
Density
2.8587
g/cm³
Volume
130.02
ų
Cell a
5.6152
Å
Cell b
5.6152
Å
Cell c
4.7615
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 |
|---|---|---|---|
| 36.97 | 2.4315 | 23.8 | (2,0,-2,0) |
| 37.79 | 2.3808 | 29.8 | (0,0,0,2) |
| 41.71 | 2.1655 | 100.0 | (2,0,-2,1) |
| 53.90 | 1.7011 | 15.3 | (2,0,-2,2) |
| 66.62 | 1.4038 | 5.4 | (2,2,-4,0) |
| 66.62 | 1.4038 | 10.7 | (4,-2,-2,0) |
| 70.91 | 1.3291 | 13.4 | (2,0,-2,3) |
| 70.91 | 1.3291 | 6.7 | (2,-2,0,3) |
| 78.71 | 1.2157 | 1.7 | (4,0,-4,0) |
| 79.21 | 1.2092 | 6.6 | (2,2,-4,2) |
| 79.21 | 1.2092 | 13.2 | (4,-2,-2,2) |
| 80.73 | 1.1904 | 3.1 | (0,0,0,4) |
| 81.76 | 1.1779 | 9.1 | (4,0,-4,1) |
| 81.76 | 1.1779 | 4.5 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
0.06645
eV/atom
Energy/atom
-7.23314
eV/atom
Energy above Hull
0.4351
eV/atom
Uncorrected Energy
-4.0323
eV/atom
Volume/atom
16.25
ų
c/a Ratio
0.8480
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.686
Family
Al-based Alloy
Matrix Element
Al · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183180
Reference Citation
The crystal structure and related material properties of Al3P were obtained from the Materials Project database (MP-ID: mp-1183180, 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_Al3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61522122
_cell_length_b 5.61522122
_cell_length_c 4.76151600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999082
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3P
_chemical_formula_sum 'Al6 P2'
_cell_volume 130.01985017
_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 0.83119200 0.16880800 0.75000000 1.0
Al Al1 1 0.33761700 0.16880800 0.75000000 1.0
Al Al2 1 0.83119200 0.66238300 0.75000000 1.0
Al Al3 1 0.16880800 0.83119200 0.25000000 1.0
Al Al4 1 0.66238300 0.83119200 0.25000000 1.0
Al Al5 1 0.16880800 0.33761700 0.25000000 1.0
P P6 1 0.66666700 0.33333300 0.25000000 1.0
P P7 1 0.33333300 0.66666700 0.75000000 1.0
