Basic Information
Formula
P2O5
MP-ID
mp-990076
Elements
2
Sites
7
Density
3.9379
g/cm³
Volume
59.86
ų
Cell a
3.0928
Å
Cell b
3.2690
Å
Cell c
5.9204
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.96 | 5.9204 | 1.5 | (0,0,1) |
| 27.28 | 3.2690 | 100.0 | (0,1,0) |
| 28.87 | 3.0928 | 4.0 | (1,0,0) |
| 30.19 | 2.9602 | 93.3 | (0,0,2) |
| 32.67 | 2.7413 | 82.8 | (1,0,1) |
| 40.14 | 2.2466 | 2.7 | (1,1,0) |
| 41.14 | 2.1942 | 4.4 | (0,1,2) |
| 42.26 | 2.1385 | 13.6 | (1,0,2) |
| 45.99 | 1.9735 | 6.6 | (0,0,3) |
| 51.03 | 1.7896 | 13.3 | (1,1,2) |
| 54.30 | 1.6895 | 6.9 | (0,1,3) |
| 55.21 | 1.6636 | 39.7 | (1,0,3) |
| 56.28 | 1.6345 | 31.8 | (0,2,0) |
| 59.81 | 1.5464 | 25.5 | (2,0,0) |
| 62.66 | 1.4827 | 10.4 | (1,1,3) |
| 62.78 | 1.4801 | 13.7 | (0,0,4) |
| 65.20 | 1.4309 | 15.3 | (0,2,2) |
| 66.62 | 1.4039 | 17.9 | (1,2,1) |
| 66.94 | 1.3979 | 11.7 | (2,1,0) |
| 68.45 | 1.3706 | 13.1 | (2,0,2) |
| 69.75 | 1.3483 | 4.6 | (0,1,4) |
| 72.83 | 1.2986 | 3.1 | (1,2,2) |
| 75.16 | 1.2640 | 3.0 | (2,1,2) |
| 75.53 | 1.2588 | 1.8 | (0,2,3) |
Energy Properties
Formation Energy/atom
-1.76137
eV/atom
Energy/atom
-6.84290
eV/atom
Energy above Hull
0.6877
eV/atom
Uncorrected Energy
-6.3522
eV/atom
Volume/atom
8.55
ų
c/a Ratio
1.9143
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
KVRH
246.057
GPa
GVRH
160.992
GPa
Young's Modulus E
396.501
GPa
Poisson Ratio ν
0.231
Pugh Ratio K/G
1.528
Vickers Hardness Est.
20.794
GPa
Ductility
Ductile
Anisotropy
2.698
Lame λ
138.729
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.286
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.6980
Homogeneous Poisson ν
0.2310
Debye Temperature
1,359.3
K
Sound Velocity
7,083.4
m/s
Homogeneity
0.2310
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-990076
Reference Citation
The crystal structure and related material properties of P2O5 were obtained from the Materials Project database (MP-ID: mp-990076, 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_P2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09274800
_cell_length_b 3.26898900
_cell_length_c 5.92038300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2O5
_chemical_formula_sum 'P2 O5'
_cell_volume 59.85601461
_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
P P0 1 0.00000000 0.00000000 0.00000000 1.0
P P1 1 0.50000000 0.00000000 0.50000000 1.0
O O2 1 0.00000000 0.00000000 0.68937700 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.31062300 1.0
O O5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
