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Th2BeBPt6

Alexandria ALEX

Alex-ID: agm004937101 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Th2BeBPt6
Alex-ID
agm004937101
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
172.07
ų
Cell a
5.7144
Å
Cell b
5.7144
Å
Cell c
6.6387
Å
α angle
115.49
°
β angle
115.49
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2BeBPt6
Th
2.00 · 20.0%
Be
1.00 · 10.0%
B
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9751
eV/atom
Corrected total energy
-71.5273
eV
Raw total energy
-71.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

Th2BeBPt6

Computed at

2022-07-21 11:29:16.466524

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: agm004937101).

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 agm004937101
data_agm004937101
_cell_length_a     5.71439
_cell_length_b     5.71437
_cell_length_c     6.63872
_cell_angle_alpha  115.49379
_cell_angle_beta   115.49448
_cell_angle_gamma  89.91245
_cell_volume       172.07103
_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
  Th1 Th 0.70015 0.20086 0.40028 1.00000
  Th2 Th 0.20036 0.70065 0.40027 1.00000
  Be1 Be 0.57080 0.57127 0.14270 1.00000
  B1 B 0.07573 0.07623 0.15140 1.00000
  Pt1 Pt 0.72589 0.72639 0.94386 1.00000
  Pt2 Pt 0.78217 0.78268 0.56373 1.00000
  Pt3 Pt 0.21758 0.21808 0.94331 1.00000
  Pt4 Pt 0.72592 0.21835 0.94385 1.00000
  Pt5 Pt 0.28251 0.28301 0.56470 1.00000
  Pt6 Pt 0.21785 0.72642 0.94385 1.00000
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