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MnPHO5

Alexandria ALEX

Alex-ID: agm005264794 · Space group: P-1 (#2)

Basic Information

Formula
MnPHO5
Alex-ID
agm005264794
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.35
ų
Cell a
6.2275
Å
Cell b
5.8393
Å
Cell c
5.9517
Å
α angle
84.68
°
β angle
118.95
°
γ angle
83.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPHO5
Mn
2.00 · 12.5%
P
2.00 · 12.5%
H
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.4450
eV/atom
Formation energy
-1.6747
eV/atom
Corrected total energy
-112.0161
eV
Raw total energy
-101.6315
eV

Electronic Structure

Indirect band gap
0.3880
eV
Direct band gap
0.6288
eV
DOS at Fermi level
-0.0583
Total magnetisation
7.9750
μB

Additional Information

Prototype ID

ABCD5_309_spg2

Decomposition

MnPH2O5 MnPO4 MnP2HO7 MnO8

Computed at

2023-05-07 06:03:42.329222

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264794).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005264794
data_agm005264794
_cell_length_a     6.22753
_cell_length_b     5.83935
_cell_length_c     5.95169
_cell_angle_alpha  84.67971
_cell_angle_beta   118.94648
_cell_angle_gamma  83.35816
_cell_volume       185.34872
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.90687 0.40724 0.33258 1.00000
  P2 P 0.09313 0.59276 0.66742 1.00000
  H1 H 0.46221 0.84086 0.19132 1.00000
  H2 H 0.53779 0.15914 0.80868 1.00000
  O1 O 0.65538 0.21926 0.76337 1.00000
  O2 O 0.66551 0.36815 0.32615 1.00000
  O3 O 0.93307 0.79659 0.68483 1.00000
  O4 O 0.81303 0.83943 0.13371 1.00000
  O5 O 0.84873 0.60172 0.08412 1.00000
  O6 O 0.15127 0.39828 0.91588 1.00000
  O7 O 0.18697 0.16057 0.86629 1.00000
  O8 O 0.06693 0.20341 0.31517 1.00000
  O9 O 0.33449 0.63185 0.67385 1.00000
  O10 O 0.34462 0.78074 0.23663 1.00000
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