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Tm5BiAs4

Alexandria ALEX

Alex-ID: agm006127751 · Space group: C2/m (#12)

Basic Information

Formula
Tm5BiAs4
Alex-ID
agm006127751
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.06
ų
Cell a
4.1061
Å
Cell b
7.1793
Å
Cell c
9.2687
Å
α angle
75.40
°
β angle
77.20
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5BiAs4
Tm
5.00 · 50.0%
Bi
1.00 · 10.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-1.3359
eV/atom
Corrected total energy
-58.1952
eV
Raw total energy
-58.1952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
1.6400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

TmBi TmAs

Computed at

2023-10-10 16:43:19

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: agm006127751).

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 agm006127751
data_agm006127751
_cell_length_a     4.10610
_cell_length_b     7.17935
_cell_length_c     9.26866
_cell_angle_alpha  75.39979
_cell_angle_beta   77.20259
_cell_angle_gamma  73.38339
_cell_volume       250.05621
_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 0.20619 0.90219 0.68544 1.00000
  Tm2 Tm 0.79381 0.09781 0.31456 1.00000
  Tm3 Tm 0.39085 0.32890 0.88940 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Tm5 Tm 0.60915 0.67110 0.11060 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  As1 As 0.59727 0.20415 0.60132 1.00000
  As2 As 0.20296 0.38941 0.20467 1.00000
  As3 As 0.79704 0.61059 0.79533 1.00000
  As4 As 0.40273 0.79585 0.39868 1.00000
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