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Pm2HoOsO8

Alexandria ALEX

Alex-ID: agm004905947 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pm2HoOsO8
Alex-ID
agm004905947
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.55
ų
Cell a
5.1395
Å
Cell b
5.1371
Å
Cell c
6.8769
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HoOsO8
Pm
2.00 · 16.7%
Ho
1.00 · 8.3%
Os
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-2.9324
eV/atom
Corrected total energy
-100.1639
eV
Raw total energy
-94.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
1.8116
Total magnetisation
1.0403
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Pm6OsO12 Ho6OsO12 OsO4

Computed at

2023-01-05 22:16:23.074352

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: agm004905947).

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 agm004905947
data_agm004905947
_cell_length_a     5.13948
_cell_length_b     5.13712
_cell_length_c     6.87691
_cell_angle_alpha  90.00226
_cell_angle_beta   90.00590
_cell_angle_gamma  90.61414
_cell_volume       181.55474
_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 0.50040 0.50035 0.74850 1.00000
  Pm2 Pm 0.49960 0.49965 0.25150 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17796 0.82222 0.21002 1.00000
  O2 O 0.74236 0.74263 0.00037 1.00000
  O3 O 0.82251 0.17832 0.20996 1.00000
  O4 O 0.82204 0.17778 0.78998 1.00000
  O5 O 0.25764 0.25737 0.99963 1.00000
  O6 O 0.17749 0.82168 0.79004 1.00000
  O7 O 0.69779 0.69786 0.49973 1.00000
  O8 O 0.30221 0.30214 0.50027 1.00000
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