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Tm4ZrBi5

Alexandria ALEX

Alex-ID: agm006107828 · Space group: Immm (#71)

Basic Information

Formula
Tm4ZrBi5
Alex-ID
agm006107828
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
299.11
ų
Cell a
4.3800
Å
Cell b
6.2052
Å
Cell c
11.6420
Å
α angle
105.46
°
β angle
100.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4ZrBi5
Tm
4.00 · 40.0%
Zr
1.00 · 10.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.6558
eV/atom
Corrected total energy
-52.3967
eV
Raw total energy
-52.3967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2046
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

ZrBi TmBi

Computed at

2023-10-19 15:56:24

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: agm006107828).

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 agm006107828
data_agm006107828
_cell_length_a     4.37997
_cell_length_b     6.20522
_cell_length_c     11.64198
_cell_angle_alpha  105.45621
_cell_angle_beta   100.84257
_cell_angle_gamma  90.00000
_cell_volume       299.10592
_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 0.39998 0.39998 0.79996 1.00000
  Tm2 Tm 0.80239 0.80239 0.60478 1.00000
  Tm3 Tm 0.19761 0.19761 0.39522 1.00000
  Tm4 Tm 0.60002 0.60002 0.20004 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.59650 0.09650 0.19299 1.00000
  Bi2 Bi 0.79939 0.29939 0.59879 1.00000
  Bi3 Bi 0.20061 0.70061 0.40121 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  Bi5 Bi 0.40350 0.90350 0.80701 1.00000
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