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Tm2Th2Bi2H

Alexandria ALEX

Alex-ID: agm006459752 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tm2Th2Bi2H
Alex-ID
agm006459752
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.79
ų
Cell a
9.4385
Å
Cell b
9.4385
Å
Cell c
9.4385
Å
α angle
152.26
°
β angle
152.26
°
γ angle
39.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th2Bi2H
Tm
2.00 · 28.6%
Th
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.4591
eV/atom
Corrected total energy
-38.0030
eV
Raw total energy
-38.0030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.1885
Total magnetisation
0.4554
μB

Additional Information

Prototype ID

AB2C2D2_204_spg139

Decomposition

Th2Bi TmH2 TmBi Th

Computed at

2024-03-02 14:37:16.091550

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: agm006459752).

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 agm006459752
data_agm006459752
_cell_length_a     9.43848
_cell_length_b     9.43848
_cell_length_c     9.43848
_cell_angle_alpha  152.26307
_cell_angle_beta   152.26307
_cell_angle_gamma  39.62925
_cell_volume       181.79168
_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 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.18190 0.18190 0.00000 1.00000
  Th2 Th 0.81810 0.81810 0.00000 1.00000
  Bi1 Bi 0.37051 0.37051 0.00000 1.00000
  Bi2 Bi 0.62949 0.62949 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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