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Pm6MgOs8

Alexandria ALEX

Alex-ID: agm072806331 · Space group: C2/m (#12)

Basic Information

Formula
Pm6MgOs8
Alex-ID
agm072806331
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.50
ų
Cell a
8.5197
Å
Cell b
8.5197
Å
Cell c
7.9188
Å
α angle
71.78
°
β angle
71.78
°
γ angle
37.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6MgOs8
Pm
6.00 · 40.0%
Mg
1.00 · 6.7%
Os
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-119.5288
eV
Raw total energy
-119.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
12.6220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_762_spg12

Decomposition

PmMg3 Pm5Os2 PmOs2

Computed at

2024-10-06 18:24:06.638884

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: agm072806331).

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 agm072806331
data_agm072806331
_cell_length_a     8.51968
_cell_length_b     8.51968
_cell_length_c     7.91883
_cell_angle_alpha  71.77613
_cell_angle_beta   71.77613
_cell_angle_gamma  37.39457
_cell_volume       329.49547
_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 0.86865 0.86865 0.73773 1.00000
  Pm2 Pm 0.69705 0.69705 0.47209 1.00000
  Pm3 Pm 0.48681 0.48681 0.77639 1.00000
  Pm4 Pm 0.13135 0.13135 0.26227 1.00000
  Pm5 Pm 0.30295 0.30295 0.52791 1.00000
  Pm6 Pm 0.51319 0.51319 0.22361 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.90084 0.90084 0.34257 1.00000
  Os2 Os 0.09916 0.09916 0.65743 1.00000
  Os3 Os 0.26907 0.26907 0.92507 1.00000
  Os4 Os 0.12251 0.57179 0.14129 1.00000
  Os5 Os 0.42821 0.87749 0.85871 1.00000
  Os6 Os 0.73093 0.73093 0.07493 1.00000
  Os7 Os 0.87749 0.42821 0.85871 1.00000
  Os8 Os 0.57179 0.12251 0.14129 1.00000
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