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Tm3Bi2As

Alexandria ALEX

Alex-ID: agm005653592 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm3Bi2As
Alex-ID
agm005653592
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.60
ų
Cell a
4.3186
Å
Cell b
4.3186
Å
Cell c
9.6434
Å
α angle
102.94
°
β angle
102.94
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Bi2As
Tm
3.00 · 50.0%
Bi
2.00 · 33.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.9752
eV/atom
Corrected total energy
-31.6770
eV
Raw total energy
-31.6770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
0.7756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

TmBi TmAs

Computed at

2023-08-26 18:27:08.030549

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: agm005653592).

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 agm005653592
data_agm005653592
_cell_length_a     4.31859
_cell_length_b     4.31857
_cell_length_c     9.64344
_cell_angle_alpha  102.94045
_cell_angle_beta   102.93982
_cell_angle_gamma  89.99387
_cell_volume       170.59541
_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 0.93404 0.93594 0.87396 1.00000
  Tm2 Tm 0.27959 0.28090 0.56456 1.00000
  Tm3 Tm 0.58899 0.59028 0.18336 1.00000
  Bi1 Bi 0.10416 0.10542 0.21367 1.00000
  Bi2 Bi 0.76445 0.76572 0.53424 1.00000
  As1 As 0.43413 0.43588 0.87396 1.00000
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