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Pm2B3Pt8

Alexandria ALEX

Alex-ID: agm005646330 · Space group: C2/m (#12)

Basic Information

Formula
Pm2B3Pt8
Alex-ID
agm005646330
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.67
ų
Cell a
5.6947
Å
Cell b
7.0579
Å
Cell c
6.8679
Å
α angle
69.94
°
β angle
65.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2B3Pt8
Pm
2.00 · 15.4%
B
3.00 · 23.1%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2665
eV/atom
Formation energy
-0.4839
eV/atom
Corrected total energy
-84.5280
eV
Raw total energy
-84.5280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_294_spg12

Decomposition

PmBPt2 Pm(BPt3)2

Computed at

2023-06-15 13:48:40.075769

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: agm005646330).

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 agm005646330
data_agm005646330
_cell_length_a     5.69470
_cell_length_b     7.05786
_cell_length_c     6.86794
_cell_angle_alpha  69.93806
_cell_angle_beta   65.50683
_cell_angle_gamma  90.00003
_cell_volume       232.66759
_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 0.73864 0.69654 0.52271 1.00000
  Pm2 Pm 0.26009 0.30031 0.47982 1.00000
  B1 B 0.00066 0.50201 0.99868 1.00000
  B2 B 0.27127 0.00083 0.99876 1.00000
  B3 B 0.72997 0.00083 0.99876 1.00000
  Pt1 Pt 0.36309 0.97627 0.27382 1.00000
  Pt2 Pt 0.63772 0.02320 0.72456 1.00000
  Pt3 Pt 0.81900 0.35361 0.36200 1.00000
  Pt4 Pt 0.18195 0.64530 0.63609 1.00000
  Pt5 Pt 0.77387 0.30730 0.94104 1.00000
  Pt6 Pt 0.28509 0.30730 0.94104 1.00000
  Pt7 Pt 0.71378 0.69326 0.06135 1.00000
  Pt8 Pt 0.22487 0.69326 0.06135 1.00000
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