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Sr2Tm5Bi3H2

Alexandria ALEX

Alex-ID: agm006398002 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Tm5Bi3H2
Alex-ID
agm006398002
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
313.58
ų
Cell a
14.2251
Å
Cell b
14.2251
Å
Cell c
14.2251
Å
α angle
160.72
°
β angle
160.72
°
γ angle
27.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tm5Bi3H2
Sr
2.00 · 16.7%
Tm
5.00 · 41.7%
Bi
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.5540
eV/atom
Corrected total energy
-50.5075
eV
Raw total energy
-50.5075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.4122
Total magnetisation
1.4175
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

Tm5Bi3 Sr5Bi3 TmH2 Tm

Computed at

2024-03-03 22:43:51.422686

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: agm006398002).

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 agm006398002
data_agm006398002
_cell_length_a     14.22514
_cell_length_b     14.22514
_cell_length_c     14.22514
_cell_angle_alpha  160.72353
_cell_angle_beta   160.72353
_cell_angle_gamma  27.39279
_cell_volume       313.58122
_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
  Sr1 Sr 0.70166 0.70166 0.00000 1.00000
  Sr2 Sr 0.29834 0.29834 0.00000 1.00000
  Tm1 Tm 0.58679 0.08679 0.50000 1.00000
  Tm2 Tm 0.41321 0.91321 0.50000 1.00000
  Tm3 Tm 0.08679 0.58679 0.50000 1.00000
  Tm4 Tm 0.91321 0.41321 0.50000 1.00000
  Tm5 Tm 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.17082 0.17082 0.00000 1.00000
  Bi2 Bi 0.82918 0.82918 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41862 0.41862 0.00000 1.00000
  H2 H 0.58138 0.58138 0.00000 1.00000
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