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Pm(BeGe)3

Alexandria ALEX

Alex-ID: agm005403584 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Pm(BeGe)3
Alex-ID
agm005403584
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
247.57
ų
Cell a
6.2792
Å
Cell b
6.2792
Å
Cell c
6.2792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(BeGe)3
Be
6.00 · 42.9%
Ge
6.00 · 42.9%
Pm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.4001
eV/atom
Formation energy
0.0894
eV/atom
Corrected total energy
-58.3113
eV
Raw total energy
-58.3113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

PmBe13 Pm3(BeGe2)2 Ge

Computed at

2022-10-02 21:07:04

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: agm005403584).

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 agm005403584
data_agm005403584
_cell_length_a     6.27915
_cell_length_b     6.27915
_cell_length_c     6.27915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.57314
_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
  Be1 Be 0.25000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.25000 1.00000
  Be3 Be 0.50000 0.75000 0.00000 1.00000
  Be4 Be 0.75000 0.00000 0.50000 1.00000
  Be5 Be 0.00000 0.50000 0.75000 1.00000
  Be6 Be 0.50000 0.25000 0.00000 1.00000
  Ge1 Ge 0.00000 0.25000 0.50000 1.00000
  Ge2 Ge 0.00000 0.75000 0.50000 1.00000
  Ge3 Ge 0.50000 0.00000 0.75000 1.00000
  Ge4 Ge 0.75000 0.50000 0.00000 1.00000
  Ge5 Ge 0.50000 0.00000 0.25000 1.00000
  Ge6 Ge 0.25000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
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