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TbMgBi2

Alexandria ALEX

Alex-ID: agm005731455 · Space group: Pmmn (#59)

Basic Information

Formula
TbMgBi2
Alex-ID
agm005731455
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
496.41
ų
Cell a
6.2406
Å
Cell b
6.2695
Å
Cell c
12.6899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMgBi2
Tb
4.00 · 25.0%
Mg
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.3912
eV/atom
Corrected total energy
-62.2150
eV
Raw total energy
-62.2150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
11.9980
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_9253_spg129

Decomposition

Mg3Bi2 Bi TbBi

Computed at

2023-07-12 06:47:17.891660

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: agm005731455).

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 agm005731455
data_agm005731455
_cell_length_a     6.24056
_cell_length_b     6.26954
_cell_length_c     12.68994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  88.93568
_cell_volume       496.41332
_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
  Tb1 Tb 0.24996 0.75008 0.52931 1.00000
  Tb2 Tb 0.74996 0.25008 0.97069 1.00000
  Tb3 Tb 0.75004 0.24992 0.47069 1.00000
  Tb4 Tb 0.25004 0.74992 0.02931 1.00000
  Mg1 Mg 0.25131 0.24971 0.75537 1.00000
  Mg2 Mg 0.75131 0.74971 0.74463 1.00000
  Mg3 Mg 0.74869 0.75029 0.24463 1.00000
  Mg4 Mg 0.24869 0.25029 0.25537 1.00000
  Bi1 Bi 0.25004 0.25008 0.50414 1.00000
  Bi2 Bi 0.75004 0.75008 0.99586 1.00000
  Bi3 Bi 0.74996 0.74992 0.49586 1.00000
  Bi4 Bi 0.24996 0.24992 0.00414 1.00000
  Bi5 Bi 0.25119 0.74969 0.77578 1.00000
  Bi6 Bi 0.75119 0.24969 0.72422 1.00000
  Bi7 Bi 0.74881 0.25031 0.22422 1.00000
  Bi8 Bi 0.24881 0.75031 0.27578 1.00000
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