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Pa2GeIrC

Alexandria ALEX

Alex-ID: agm005000679 · Space group: P2_1/m (#11)

Basic Information

Formula
Pa2GeIrC
Alex-ID
agm005000679
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
191.97
ų
Cell a
3.9635
Å
Cell b
6.5300
Å
Cell c
7.8072
Å
α angle
108.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2GeIrC
Pa
4.00 · 40.0%
Ge
2.00 · 20.0%
Ir
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.5737
eV/atom
Corrected total energy
-89.1363
eV
Raw total energy
-89.1363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.5956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

PaGeIr PaC

Computed at

2022-07-04 00:39:53.950000

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: agm005000679).

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 agm005000679
data_agm005000679
_cell_length_a     3.96346
_cell_length_b     6.52999
_cell_length_c     7.80722
_cell_angle_alpha  108.18135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.97325
_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
  Pa1 Pa 0.75000 0.77346 0.61731 1.00000
  Pa2 Pa 0.75000 0.77570 0.02677 1.00000
  Pa3 Pa 0.25000 0.22654 0.38269 1.00000
  Pa4 Pa 0.25000 0.22430 0.97323 1.00000
  Ge1 Ge 0.25000 0.74561 0.31563 1.00000
  Ge2 Ge 0.75000 0.25439 0.68437 1.00000
  Ir1 Ir 0.25000 0.52509 0.75034 1.00000
  Ir2 Ir 0.75000 0.47491 0.24966 1.00000
  C1 C 0.25000 0.86012 0.83820 1.00000
  C2 C 0.75000 0.13988 0.16180 1.00000
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