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Th3BiP2

Alexandria ALEX

Alex-ID: agm005805722 · Space group: Cmcm (#63)

Basic Information

Formula
Th3BiP2
Alex-ID
agm005805722
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
330.37
ų
Cell a
4.9483
Å
Cell b
7.0551
Å
Cell c
10.1051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3BiP2
Th
6.00 · 50.0%
Bi
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3248
eV/atom
Formation energy
-0.9133
eV/atom
Corrected total energy
-84.8950
eV
Raw total energy
-84.8950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
9.0508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

Th2BiP ThP

Computed at

2023-08-24 06:21:55.560735

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: agm005805722).

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 agm005805722
data_agm005805722
_cell_length_a     4.94828
_cell_length_b     7.05507
_cell_length_c     10.10507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.52951
_cell_volume       330.36868
_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 0.62512 0.25024 0.04202 1.00000
  Th2 Th 0.10094 0.20187 0.75000 1.00000
  Th3 Th 0.62512 0.25024 0.45798 1.00000
  Th4 Th 0.89906 0.79813 0.25000 1.00000
  Th5 Th 0.37488 0.74976 0.95798 1.00000
  Th6 Th 0.37488 0.74976 0.54202 1.00000
  Bi1 Bi 0.21746 0.43493 0.25000 1.00000
  Bi2 Bi 0.78254 0.56507 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.48379 0.96758 0.25000 1.00000
  P4 P 0.51621 0.03242 0.75000 1.00000
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