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Pr2Ga2Os2C

Alexandria ALEX

Alex-ID: agm004545355 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Ga2Os2C
Alex-ID
agm004545355
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.94
ų
Cell a
4.2064
Å
Cell b
6.0325
Å
Cell c
6.1851
Å
α angle
73.62
°
β angle
70.12
°
γ angle
69.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ga2Os2C
Pr
2.00 · 28.6%
Ga
2.00 · 28.6%
Os
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4239
eV/atom
Corrected total energy
-50.2774
eV
Raw total energy
-50.2774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.5854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_50_spg2

Decomposition

Pr2Ga2Os2C

Computed at

2022-06-22 00:49:27.069074

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: agm004545355).

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 agm004545355
data_agm004545355
_cell_length_a     4.20644
_cell_length_b     6.03245
_cell_length_c     6.18513
_cell_angle_alpha  73.62374
_cell_angle_beta   70.12037
_cell_angle_gamma  69.59516
_cell_volume       135.93710
_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
  Pr1 Pr 0.56481 0.16520 0.70519 1.00000
  Pr2 Pr 0.43519 0.83480 0.29481 1.00000
  Ga1 Ga 0.15408 0.39323 0.29860 1.00000
  Ga2 Ga 0.84592 0.60677 0.70140 1.00000
  Os1 Os 0.19701 0.69314 0.91284 1.00000
  Os2 Os 0.80299 0.30686 0.08716 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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