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Tm2BHPt6

Alexandria ALEX

Alex-ID: agm004984331 · Space group: R3m (#160)

Basic Information

Formula
Tm2BHPt6
Alex-ID
agm004984331
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
153.38
ų
Cell a
6.2101
Å
Cell b
5.7947
Å
Cell c
6.2554
Å
α angle
117.53
°
β angle
124.65
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2BHPt6
Tm
2.00 · 20.0%
B
1.00 · 10.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.8403
eV/atom
Corrected total energy
-63.7916
eV
Raw total energy
-63.7916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
1.7937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1275_spg160

Decomposition

Tm4BPt12 B5H7 Tm(BH4)3 BPt2

Computed at

2022-07-23 15:30:35.043382

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: agm004984331).

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 agm004984331
data_agm004984331
_cell_length_a     6.21006
_cell_length_b     5.79466
_cell_length_c     6.25539
_cell_angle_alpha  117.52752
_cell_angle_beta   124.65041
_cell_angle_gamma  89.87088
_cell_volume       153.38370
_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
  Tm1 Tm 0.74656 0.25001 0.49789 1.00000
  Tm2 Tm 0.26687 0.73584 0.46986 1.00000
  B1 B 0.00866 0.99527 0.99005 1.00000
  H1 H 0.41264 0.58688 0.17790 1.00000
  Pt1 Pt 0.75299 0.74602 0.99267 1.00000
  Pt2 Pt 0.78335 0.73902 0.47583 1.00000
  Pt3 Pt 0.25961 0.21581 0.95155 1.00000
  Pt4 Pt 0.75329 0.24935 0.99251 1.00000
  Pt5 Pt 0.25445 0.24938 0.49659 1.00000
  Pt6 Pt 0.26055 0.73635 0.95311 1.00000
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