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Pm3Ge3Pt

Alexandria ALEX

Alex-ID: agm005924427 · Space group: Imm2 (#44)

Basic Information

Formula
Pm3Ge3Pt
Alex-ID
agm005924427
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
167.42
ų
Cell a
4.1821
Å
Cell b
4.2949
Å
Cell c
9.7910
Å
α angle
102.67
°
β angle
102.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ge3Pt
Pm
3.00 · 42.9%
Ge
3.00 · 42.9%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.9043
eV/atom
Corrected total energy
-40.5218
eV
Raw total energy
-40.5218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4572
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

PmGePt PmGe

Computed at

2023-08-05 07:08:07.439540

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: agm005924427).

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 agm005924427
data_agm005924427
_cell_length_a     4.18213
_cell_length_b     4.29487
_cell_length_c     9.79100
_cell_angle_alpha  102.66954
_cell_angle_beta   102.33164
_cell_angle_gamma  90.00001
_cell_volume       167.41967
_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 0.31852 0.81852 0.63704 1.00000
  Pm2 Pm 0.68310 0.18310 0.36620 1.00000
  Pm3 Pm 0.99895 0.99895 0.99790 1.00000
  Ge1 Ge 0.15111 0.65111 0.30223 1.00000
  Ge2 Ge 0.85177 0.35177 0.70354 1.00000
  Ge3 Ge 0.56355 0.56355 0.12710 1.00000
  Pt1 Pt 0.43300 0.43300 0.86600 1.00000
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