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Pm8Ge6Br

Alexandria ALEX

Alex-ID: agm072108616 · Space group: R-3 (#148)

Basic Information

Formula
Pm8Ge6Br
Alex-ID
agm072108616
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
421.94
ų
Cell a
7.9143
Å
Cell b
7.9143
Å
Cell c
7.9143
Å
α angle
69.79
°
β angle
69.79
°
γ angle
69.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Ge6Br
Pm
8.00 · 53.3%
Ge
6.00 · 40.0%
Br
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.8009
eV/atom
Corrected total energy
-79.3949
eV
Raw total energy
-79.3949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Pm2GeBr2 Pm4Ge3 PmGe

Computed at

2024-10-06 07:00:17.682032

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: agm072108616).

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 agm072108616
data_agm072108616
_cell_length_a     7.91431
_cell_length_b     7.91431
_cell_length_c     7.91431
_cell_angle_alpha  69.79276
_cell_angle_beta   69.79276
_cell_angle_gamma  69.79276
_cell_volume       421.94297
_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 0.32945 0.32945 0.32945 1.00000
  Pm2 Pm 0.67055 0.67055 0.67055 1.00000
  Pm3 Pm 0.81430 0.10834 0.36259 1.00000
  Pm4 Pm 0.36259 0.81430 0.10834 1.00000
  Pm5 Pm 0.10834 0.36259 0.81430 1.00000
  Pm6 Pm 0.18570 0.89166 0.63741 1.00000
  Pm7 Pm 0.63741 0.18570 0.89166 1.00000
  Pm8 Pm 0.89166 0.63741 0.18570 1.00000
  Ge1 Ge 0.07023 0.69008 0.45794 1.00000
  Ge2 Ge 0.45794 0.07023 0.69008 1.00000
  Ge3 Ge 0.69008 0.45794 0.07023 1.00000
  Ge4 Ge 0.92977 0.30992 0.54206 1.00000
  Ge5 Ge 0.54206 0.92977 0.30992 1.00000
  Ge6 Ge 0.30992 0.54206 0.92977 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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