GaP
Traditional Materials TRAMP-ID: mp-971648 · Space group: Imm2 (#44)
Basic Information
Formula
GaP
MP-ID
mp-971648
Elements
2
Sites
2
Density
4.9780
g/cm³
Volume
33.59
ų
Cell a
3.7078
Å
Cell b
3.7078
Å
Cell c
3.7078
Å
α Angle
134.27
°
β Angle
101.19
°
γ Angle
96.20
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.12 | 3.4121 | 48.8 | (1,0,0) |
| 36.06 | 2.4906 | 49.8 | (0,1,0) |
| 36.28 | 2.4763 | 64.5 | (1,1,-1) |
| 36.56 | 2.4576 | 100.0 | (0,0,1) |
| 38.24 | 2.3538 | 55.5 | (1,-1,1) |
| 52.46 | 1.7444 | 68.1 | (1,1,0) |
| 53.57 | 1.7107 | 31.1 | (1,0,1) |
| 53.73 | 1.7061 | 39.7 | (2,0,0) |
| 59.32 | 1.5578 | 5.3 | (2,1,-1) |
| 62.04 | 1.4959 | 4.6 | (2,-1,1) |
| 64.70 | 1.4407 | 4.3 | (1,-1,-1) |
| 65.12 | 1.4324 | 8.4 | (1,2,-1) |
| 68.03 | 1.3781 | 15.2 | (1,-1,2) |
| 71.02 | 1.3273 | 26.8 | (0,1,1) |
| 76.50 | 1.2453 | 5.2 | (0,2,0) |
| 77.02 | 1.2381 | 6.7 | (2,2,-2) |
| 77.71 | 1.2288 | 4.9 | (0,0,2) |
| 78.10 | 1.2237 | 9.8 | (2,1,0) |
| 79.61 | 1.2042 | 19.4 | (2,0,1) |
| 81.84 | 1.1769 | 5.7 | (2,-2,2) |
| 85.35 | 1.1374 | 1.7 | (3,0,0) |
| 88.41 | 1.1057 | 15.2 | (2,2,-1) |
| 88.91 | 1.1007 | 7.0 | (1,1,1) |
| 89.42 | 1.0958 | 9.4 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-0.02696
eV/atom
Energy/atom
-10.24938
eV/atom
Energy above Hull
0.4820
eV/atom
Uncorrected Energy
-4.1486
eV/atom
Volume/atom
16.79
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Ga · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971648
Reference Citation
The crystal structure and related material properties of GaP were obtained from the Materials Project database (MP-ID: mp-971648, 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_GaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70784255
_cell_length_b 3.70784255
_cell_length_c 3.70784255
_cell_angle_alpha 134.27055654
_cell_angle_beta 101.18623338
_cell_angle_gamma 96.19738268
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaP
_chemical_formula_sum 'Ga1 P1'
_cell_volume 33.58998069
_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
Ga Ga0 1 0.50000000 0.62360900 0.12360900 1.0
P P1 1 0.00000000 0.95657300 0.95657300 1.0
