Navigation

HEAS Data Platform · Materials Science Database

ThMgBi2

Alexandria ALEX

Alex-ID: agm005686005 · Space group: P4/nmm (#129)

Basic Information

Formula
ThMgBi2
Alex-ID
agm005686005
Elements
3
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
473.09
ų
Cell a
4.5552
Å
Cell b
4.5532
Å
Cell c
22.8097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgBi2
Th
4.00 · 25.0%
Mg
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.3414
eV/atom
Corrected total energy
-72.5773
eV
Raw total energy
-72.5773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
12.7418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1384_spg137

Decomposition

Mg3Bi2 Th3Bi4

Computed at

2023-07-12 06:14:45.593336

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: agm005686005).

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 agm005686005
data_agm005686005
_cell_length_a     4.55521
_cell_length_b     4.55318
_cell_length_c     22.80965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.08829
_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 0.25000 0.74955 0.61045 1.00000
  Th2 Th 0.75000 0.24955 0.88955 1.00000
  Th3 Th 0.75000 0.25045 0.38955 1.00000
  Th4 Th 0.25000 0.75045 0.11045 1.00000
  Mg1 Mg 0.25000 0.24867 0.74996 1.00000
  Mg2 Mg 0.75000 0.74867 0.75004 1.00000
  Mg3 Mg 0.75000 0.75133 0.25004 1.00000
  Mg4 Mg 0.25000 0.25133 0.24996 1.00000
  Bi1 Bi 0.25000 0.24992 0.49998 1.00000
  Bi2 Bi 0.75000 0.74992 0.00002 1.00000
  Bi3 Bi 0.75000 0.75008 0.50002 1.00000
  Bi4 Bi 0.25000 0.25008 0.99998 1.00000
  Bi5 Bi 0.25000 0.74942 0.84818 1.00000
  Bi6 Bi 0.75000 0.24942 0.65182 1.00000
  Bi7 Bi 0.75000 0.25058 0.15182 1.00000
  Bi8 Bi 0.25000 0.75058 0.34818 1.00000
Get direct link