Tm5(BiH)2

Alexandria ALEX

Alex-ID: agm007200154 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tm5(BiH)2

Alex-ID

agm007200154

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

204.69

Å³

Cell a

5.9628

Cell b

6.2332

Cell c

5.7788

α angle

104.59

β angle

96.85

γ angle

95.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm5(BiH)2

5.00 · 55.6%

2.00 · 22.2%

Energy & Stability

Energy above hull

0.1576

eV/atom

Formation energy

-0.4746

eV/atom

Corrected total energy

-40.8700

Raw total energy

-40.8700

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.9518

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C5_238_spg12

Decomposition

Tm5Bi3 Tm TmH2

Computed at

2024-03-05 09:36:41.508146

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: agm007200154).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007200154
data_agm007200154
_cell_length_a     5.96280
_cell_length_b     6.23318
_cell_length_c     5.77878
_cell_angle_alpha  104.59434
_cell_angle_beta   96.84782
_cell_angle_gamma  95.29817
_cell_volume       204.68762
_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 0.71482 0.85235 0.38290 1.00000
  Tm2 Tm 0.28518 0.14765 0.61710 1.00000
  Tm3 Tm 0.84041 0.44407 0.72933 1.00000
  Tm4 Tm 0.15959 0.55593 0.27067 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.59551 0.29083 0.18020 1.00000
  Bi2 Bi 0.40449 0.70917 0.81980 1.00000
  H1 H 0.93122 0.10577 0.66960 1.00000
  H2 H 0.06878 0.89423 0.33040 1.00000

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