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Pm3(H6Os)2

Alexandria ALEX

Alex-ID: agm006249727 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3(H6Os)2
Alex-ID
agm006249727
Elements
3
Sites
17
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
170.19
ų
Cell a
4.8437
Å
Cell b
4.8437
Å
Cell c
8.3760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(H6Os)2
Pm
3.00 · 17.6%
H
12.00 · 70.6%
Os
2.00 · 11.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5544
eV/atom
Corrected total energy
-85.0135
eV
Raw total energy
-85.0135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C12_92_spg164

Decomposition

Pm3(H6Os)2

Computed at

2024-02-19 10:46:14

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: agm006249727).

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 agm006249727
data_agm006249727
_cell_length_a     4.84370
_cell_length_b     4.84370
_cell_length_c     8.37601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.18529
_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 0.00000 1.00000
  Pm2 Pm 0.33333 0.66667 0.63694 1.00000
  Pm3 Pm 0.66667 0.33333 0.36306 1.00000
  H1 H 0.83188 0.66376 0.63451 1.00000
  H2 H 0.33624 0.16812 0.63451 1.00000
  H3 H 0.83188 0.16812 0.63451 1.00000
  H4 H 0.16812 0.33624 0.36549 1.00000
  H5 H 0.66376 0.83188 0.36549 1.00000
  H6 H 0.16812 0.83188 0.36549 1.00000
  H7 H 0.49910 0.50090 0.12043 1.00000
  H8 H 0.49910 0.99821 0.12043 1.00000
  H9 H 0.00179 0.50090 0.12043 1.00000
  H10 H 0.50090 0.49910 0.87957 1.00000
  H11 H 0.50090 0.00179 0.87957 1.00000
  H12 H 0.99821 0.49910 0.87957 1.00000
  Os1 Os 0.33333 0.66667 0.24015 1.00000
  Os2 Os 0.66667 0.33333 0.75985 1.00000
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