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Ho2Tm2Bi2H

Alexandria ALEX

Alex-ID: agm006458333 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ho2Tm2Bi2H
Alex-ID
agm006458333
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.07
ų
Cell a
9.0582
Å
Cell b
9.0582
Å
Cell c
9.0582
Å
α angle
151.20
°
β angle
151.20
°
γ angle
41.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm2Bi2H
Ho
2.00 · 28.6%
Tm
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.5532
eV/atom
Corrected total energy
-32.9744
eV
Raw total energy
-32.9744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1467
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

HoTm3H8 HoTm17 Tm5Bi3 Ho5Bi3

Computed at

2024-03-01 13:35:14.292849

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: agm006458333).

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 agm006458333
data_agm006458333
_cell_length_a     9.05819
_cell_length_b     9.05819
_cell_length_c     9.05819
_cell_angle_alpha  151.20455
_cell_angle_beta   151.20455
_cell_angle_gamma  41.17608
_cell_volume       172.06947
_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
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.17467 0.17467 0.00000 1.00000
  Tm2 Tm 0.82533 0.82533 0.00000 1.00000
  Bi1 Bi 0.35903 0.35903 0.00000 1.00000
  Bi2 Bi 0.64097 0.64097 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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