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P2O5

Elasticity Data ELA

MP-ID: mp-2173 · Space group: Pnma (#62)

Basic Information

Formula
P2O5
MP-ID
mp-2173
Elements
2
Sites
28
Density
2.9106
g/cm³
Volume
323.92
ų
Cell a
4.8900
Å
Cell b
7.2068
Å
Cell c
9.1916
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.63 5.6714 54.9 (0,1,1)
19.31 4.5958 34.8 (0,0,2)
21.97 4.0464 5.0 (1,1,0)
22.95 3.8749 67.9 (0,1,2)
24.03 3.7034 39.2 (1,1,1)
24.71 3.6034 48.9 (0,2,0)
26.62 3.3489 48.2 (1,0,2)
29.41 3.0370 100.0 (1,1,2)
31.55 2.8357 8.0 (0,2,2)
32.36 2.7664 81.2 (1,2,1)
36.63 2.4531 3.5 (1,2,2)
36.76 2.4450 35.2 (2,0,0)
36.80 2.4427 9.7 (1,1,3)
38.57 2.3342 10.2 (0,2,3)
39.20 2.2979 2.7 (0,0,4)
40.16 2.2452 13.8 (2,1,1)
41.85 2.1585 2.9 (2,0,2)
41.90 2.1561 16.3 (1,3,0)
42.46 2.1290 8.3 (0,3,2)
42.94 2.1065 2.6 (1,2,3)
43.78 2.0678 7.9 (2,1,2)
45.39 1.9982 14.5 (1,1,4)
45.93 1.9759 3.7 (2,2,1)
46.89 1.9375 3.9 (0,2,4)
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Energy Properties

Formation Energy/atom
-2.44905
eV/atom
Energy/atom
-7.53058
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.9867
eV/atom
Volume/atom
11.57
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
4.853
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
40.395
GPa
GVRH
33.316
GPa
Young's Modulus E
78.396
GPa
Poisson Ratio ν
0.177
Pugh Ratio K/G
1.212
Vickers Hardness Est.
9.413
GPa
Ductility
Ductile
Anisotropy
2.533
Lame λ
18.184
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.286

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.5330
Homogeneous Poisson ν
0.1770
Debye Temperature
646.5
K
Sound Velocity
3,725.8
m/s
Homogeneity
0.1770

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2173
Reference Citation

The crystal structure and related material properties of P2O5 were obtained from the Materials Project database (MP-ID: mp-2173, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_P2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88999163
_cell_length_b   7.20676454
_cell_length_c   9.19159426
_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   'P8 O20'
_cell_volume   323.92114134
_cell_formula_units_Z   4
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  0.25000000  0.71472182  0.24540189  1.0
  P  P1  1  0.75000000  0.28527818  0.75459811  1.0
  P  P2  1  0.75000000  0.21472182  0.25459811  1.0
  P  P3  1  0.25000000  0.78527818  0.74540189  1.0
  P  P4  1  0.25000000  0.35021565  0.40160390  1.0
  P  P5  1  0.75000000  0.64978435  0.59839610  1.0
  P  P6  1  0.75000000  0.85021565  0.09839610  1.0
  P  P7  1  0.25000000  0.14978435  0.90160390  1.0
  O  O8  1  0.25000000  0.50075015  0.27878196  1.0
  O  O9  1  0.75000000  0.49924985  0.72121804  1.0
  O  O10  1  0.75000000  0.00075015  0.22121804  1.0
  O  O11  1  0.25000000  0.99924985  0.77878196  1.0
  O  O12  1  0.25000000  0.84455925  0.36449643  1.0
  O  O13  1  0.75000000  0.15544075  0.63550357  1.0
  O  O14  1  0.75000000  0.34455925  0.13550357  1.0
  O  O15  1  0.25000000  0.65544075  0.86449643  1.0
  O  O16  1  0.25000000  0.41037825  0.55232307  1.0
  O  O17  1  0.75000000  0.58962175  0.44767593  1.0
  O  O18  1  0.75000000  0.91037825  0.94767693  1.0
  O  O19  1  0.25000000  0.08962175  0.05232307  1.0
  O  O20  1  0.99853506  0.72362422  0.13897720  1.0
  O  O21  1  0.49853506  0.27637578  0.86102280  1.0
  O  O22  1  0.00146494  0.22362422  0.36102280  1.0
  O  O23  1  0.50146494  0.77637578  0.63897720  1.0
  O  O24  1  0.00146494  0.27637578  0.86102280  1.0
  O  O25  1  0.50146494  0.72362422  0.13897720  1.0
  O  O26  1  0.99853506  0.77637578  0.63897720  1.0
  O  O27  1  0.49853506  0.22362422  0.36102280  1.0
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