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PmGe2OsRh

Alexandria ALEX

Alex-ID: agm040805937 · Space group: I-4m2 (#119)

Basic Information

Formula
PmGe2OsRh
Alex-ID
agm040805937
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.00
ų
Cell a
5.9245
Å
Cell b
5.9245
Å
Cell c
5.9245
Å
α angle
138.03
°
β angle
138.03
°
γ angle
60.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGe2OsRh
Pm
1.00 · 20.0%
Ge
2.00 · 40.0%
Os
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.6655
eV/atom
Corrected total energy
-35.8940
eV
Raw total energy
-35.8940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
2.3503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

PmGe2Rh Os

Computed at

2025-04-15 00:41:20

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: agm040805937).

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 agm040805937
data_agm040805937
_cell_length_a     5.92452
_cell_length_b     5.92452
_cell_length_c     5.92452
_cell_angle_alpha  138.02508
_cell_angle_beta   138.02508
_cell_angle_gamma  60.86459
_cell_volume       92.00368
_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 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.87723 0.37723 0.50000 1.00000
  Ge2 Ge 0.62277 0.12277 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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