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Pm8GeIr2

Alexandria ALEX

Alex-ID: agm006010372 · Space group: Cm (#8)

Basic Information

Formula
Pm8GeIr2
Alex-ID
agm006010372
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
328.08
ų
Cell a
6.2809
Å
Cell b
7.7066
Å
Cell c
7.7066
Å
α angle
112.30
°
β angle
99.96
°
γ angle
99.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8GeIr2
Ge
1.00 · 9.1%
Ir
2.00 · 18.2%
Pm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.3823
eV/atom
Corrected total energy
-64.5495
eV
Raw total energy
-64.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0591
eV
DOS at Fermi level
10.0402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Pm3Ir Pm5Ge2Ir Pm

Computed at

2023-10-19 09:13:15.243095

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: agm006010372).

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 agm006010372
data_agm006010372
_cell_length_a     6.28093
_cell_length_b     7.70663
_cell_length_c     7.70663
_cell_angle_alpha  112.29913
_cell_angle_beta   99.95867
_cell_angle_gamma  99.95866
_cell_volume       328.08466
_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
  Ge1 Ge 0.16799 0.00790 0.00790 1.00000
  Ir1 Ir 0.49038 0.68775 0.31460 1.00000
  Ir2 Ir 0.49038 0.31460 0.68775 1.00000
  Pm1 Pm 0.58330 0.34083 0.07579 1.00000
  Pm2 Pm 0.58330 0.07579 0.34083 1.00000
  Pm3 Pm 0.18680 0.37236 0.37236 1.00000
  Pm4 Pm 0.98237 0.22257 0.78041 1.00000
  Pm5 Pm 0.98237 0.78041 0.22257 1.00000
  Pm6 Pm 0.79409 0.64585 0.64585 1.00000
  Pm7 Pm 0.36934 0.92690 0.65897 1.00000
  Pm8 Pm 0.36934 0.65897 0.92690 1.00000
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