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PmMn2MoO8

Alexandria ALEX

Alex-ID: agm004889540 · Space group: C2/m (#12)

Basic Information

Formula
PmMn2MoO8
Alex-ID
agm004889540
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.11
ų
Cell a
4.7246
Å
Cell b
4.7260
Å
Cell c
6.6004
Å
α angle
92.07
°
β angle
92.07
°
γ angle
88.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMn2MoO8
Pm
1.00 · 8.3%
Mn
2.00 · 16.7%
Mo
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
-2.2456
eV/atom
Corrected total energy
-100.5335
eV
Raw total energy
-88.0225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
2.0406
Total magnetisation
6.9992
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

Mn2O3 MnO2 PmMn2O5 Pm2(MoO4)3

Computed at

2023-01-04 11:17:28.602501

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: agm004889540).

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 agm004889540
data_agm004889540
_cell_length_a     4.72464
_cell_length_b     4.72599
_cell_length_c     6.60039
_cell_angle_alpha  92.06595
_cell_angle_beta   92.07087
_cell_angle_gamma  88.14099
_cell_volume       147.11401
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50688 0.50688 0.75825 1.00000
  Mn2 Mn 0.49312 0.49312 0.24175 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20463 0.79885 0.21186 1.00000
  O2 O 0.70698 0.70649 0.98847 1.00000
  O3 O 0.79833 0.20409 0.21181 1.00000
  O4 O 0.79537 0.20115 0.78814 1.00000
  O5 O 0.29302 0.29351 0.01153 1.00000
  O6 O 0.20167 0.79591 0.78819 1.00000
  O7 O 0.66804 0.66736 0.48549 1.00000
  O8 O 0.33196 0.33264 0.51451 1.00000
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