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Tm4BiIr2

Alexandria ALEX

Alex-ID: agm003459804 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tm4BiIr2
Alex-ID
agm003459804
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
398.85
ų
Cell a
8.0352
Å
Cell b
8.0352
Å
Cell c
8.0434
Å
α angle
111.31
°
β angle
111.22
°
γ angle
105.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4BiIr2
Tm
8.00 · 57.1%
Bi
2.00 · 14.3%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2390
eV/atom
Formation energy
-0.6160
eV/atom
Corrected total energy
-87.6016
eV
Raw total energy
-87.6016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Tm4Ir3 Tm5Ir3 TmBi

Computed at

2022-02-20 03:53:24.428309

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: agm003459804).

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 agm003459804
data_agm003459804
_cell_length_a     8.03520
_cell_length_b     8.03524
_cell_length_c     8.04338
_cell_angle_alpha  111.30902
_cell_angle_beta   111.21932
_cell_angle_gamma  105.89782
_cell_volume       398.84635
_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 0.89645 0.21323 0.31756 1.00000
  Tm2 Tm 0.35367 0.53676 0.18256 1.00000
  Tm3 Tm 0.89567 0.57889 0.68245 1.00000
  Tm4 Tm 0.78670 0.10379 0.68250 1.00000
  Tm5 Tm 0.42129 0.10420 0.31749 1.00000
  Tm6 Tm 0.35420 0.17111 0.81743 1.00000
  Tm7 Tm 0.46329 0.64637 0.81766 1.00000
  Tm8 Tm 0.82871 0.64563 0.18234 1.00000
  Bi1 Bi 0.24921 0.74921 0.50000 1.00000
  Bi2 Bi 0.00081 0.00080 1.00000 1.00000
  Ir1 Ir 0.62491 0.37500 0.74991 1.00000
  Ir2 Ir 0.62509 0.87500 0.25009 1.00000
  Ir3 Ir 0.62500 0.37493 0.24994 1.00000
  Ir4 Ir 0.12500 0.37506 0.75007 1.00000
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