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Tm4BiIr

Alexandria ALEX

Alex-ID: agm003736632 · Space group: C2/m (#12)

Basic Information

Formula
Tm4BiIr
Alex-ID
agm003736632
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.15
ų
Cell a
5.3826
Å
Cell b
10.4508
Å
Cell c
9.7426
Å
α angle
120.59
°
β angle
90.00
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4BiIr
Tm
8.00 · 66.7%
Bi
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3490
eV/atom
Formation energy
-0.3671
eV/atom
Corrected total energy
-65.6607
eV
Raw total energy
-65.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
8.4166
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1358_spg12

Decomposition

Tm3Ir Tm5Bi2Ir

Computed at

2022-04-19 08:18:14.164076

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: agm003736632).

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 agm003736632
data_agm003736632
_cell_length_a     5.38257
_cell_length_b     10.45081
_cell_length_c     9.74255
_cell_angle_alpha  120.59233
_cell_angle_beta   90.00000
_cell_angle_gamma  104.92290
_cell_volume       450.15346
_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 0.02987 0.05974 0.36266 1.00000
  Tm2 Tm 0.19359 0.38719 0.00443 1.00000
  Tm3 Tm 0.75453 0.50906 0.33644 1.00000
  Tm4 Tm 0.61288 0.22576 0.67785 1.00000
  Tm5 Tm 0.38712 0.77424 0.32215 1.00000
  Tm6 Tm 0.24547 0.49094 0.66356 1.00000
  Tm7 Tm 0.80641 0.61281 0.99557 1.00000
  Tm8 Tm 0.97013 0.94026 0.63734 1.00000
  Bi1 Bi 0.16136 0.32272 0.27865 1.00000
  Bi2 Bi 0.83864 0.67728 0.72135 1.00000
  Ir1 Ir 0.11652 0.23303 0.68384 1.00000
  Ir2 Ir 0.88348 0.76697 0.31616 1.00000
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