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BiPO4

Elasticity Data ELA

MP-ID: mp-1524357 · Space group: Cmcm (#63)

Basic Information

Formula
BiPO4
MP-ID
mp-1524357
Elements
3
Sites
12
Density
6.3515
g/cm³
Volume
158.93
ų
Cell a
4.7174
Å
Cell b
4.7216
Å
Cell c
7.1671
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
95.40
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
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
18.88 4.7007 37.4 (0,1,0)
18.90 4.6965 37.9 (1,0,0)
22.62 3.9307 45.4 (0,1,1)
22.64 3.9282 44.2 (1,0,1)
24.85 3.5835 100.0 (0,0,2)
25.52 3.4907 91.3 (1,-1,0)
30.79 2.9040 92.6 (1,1,1)
31.39 2.8499 15.7 (0,1,2)
31.40 2.8489 16.5 (1,0,2)
35.92 2.5005 47.9 (1,-1,2)
38.30 2.3503 3.5 (0,2,0)
38.33 2.3483 3.0 (2,0,0)
40.39 2.2333 41.2 (0,2,1)
40.42 2.2315 42.3 (2,0,1)
41.31 2.1857 10.6 (1,-2,0)
41.33 2.1845 11.0 (2,-1,0)
42.44 2.1298 19.2 (0,1,3)
42.45 2.1294 18.9 (1,0,3)
43.28 2.0907 10.9 (1,-2,1)
43.30 2.0896 9.5 (2,-1,1)
44.71 2.0269 11.1 (1,2,0)
44.73 2.0259 10.8 (2,1,0)
46.19 1.9653 1.3 (0,2,2)
46.56 1.9504 7.4 (1,2,1)
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Energy Properties

Formation Energy/atom
-2.41193
eV/atom
Energy/atom
-7.26149
eV/atom
Energy above Hull
0.0024
eV/atom
Uncorrected Energy
-17.3591
eV/atom
Volume/atom
13.24
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
4.417
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
71.431
GPa
GVRH
40.169
GPa
Young's Modulus E
101.484
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.778
Vickers Hardness Est.
5.847
GPa
Ductility
Brittle
Anisotropy
2.772
Lame λ
44.652
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.167

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.7720
Homogeneous Poisson ν
0.2630
Debye Temperature
380.6
K
Sound Velocity
2,796.3
m/s
Homogeneity
0.2630

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1524357
Reference Citation

The crystal structure and related material properties of BiPO4 were obtained from the Materials Project database (MP-ID: mp-1524357, 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_BiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71743585
_cell_length_b   4.72161726
_cell_length_c   7.16706684
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   95.39782141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPO4
_chemical_formula_sum   'Bi2 P2 O8'
_cell_volume   158.93080917
_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
  Bi  Bi0  1  0.86633662  0.86381993  0.49994199  1.0
  Bi  Bi1  1  0.13366338  0.13618007  0.99994199  1.0
  P  P2  1  0.34565109  0.34165564  0.50001336  1.0
  P  P3  1  0.65434891  0.65834436  0.00001336  1.0
  O  O4  1  0.19261280  0.18849952  0.33200551  1.0
  O  O5  1  0.68700523  0.33888556  0.99998695  1.0
  O  O6  1  0.80738720  0.81150048  0.83200551  1.0
  O  O7  1  0.80725311  0.81144248  0.16809728  1.0
  O  O8  1  0.19274689  0.18855752  0.66809728  1.0
  O  O9  1  0.31299477  0.66111444  0.49998695  1.0
  O  O10  1  0.66554872  0.30919497  0.49995592  1.0
  O  O11  1  0.33445128  0.69080503  0.99995592  1.0
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