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Tm3BiN

Alexandria ALEX

Alex-ID: agm003727488 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm3BiN
Alex-ID
agm003727488
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
234.78
ų
Cell a
3.6668
Å
Cell b
7.8539
Å
Cell c
8.6886
Å
α angle
110.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3BiN
Tm
6.00 · 60.0%
Bi
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.9985
eV/atom
Corrected total energy
-60.4808
eV
Raw total energy
-60.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3404_spg11

Decomposition

Tm5Bi3 Tm TmN

Computed at

2022-04-16 08:52:25.844798

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: agm003727488).

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 agm003727488
data_agm003727488
_cell_length_a     3.66682
_cell_length_b     7.85391
_cell_length_c     8.68861
_cell_angle_alpha  110.23351
_cell_angle_beta   89.99994
_cell_angle_gamma  89.99994
_cell_volume       234.78107
_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 0.75001 0.62657 0.36958 1.00000
  Tm2 Tm 0.24999 0.37343 0.63042 1.00000
  Tm3 Tm 0.74999 0.29791 0.92651 1.00000
  Tm4 Tm 0.25000 0.97257 0.64321 1.00000
  Tm5 Tm 0.25001 0.70209 0.07349 1.00000
  Tm6 Tm 0.75000 0.02743 0.35679 1.00000
  Bi1 Bi 0.25000 0.27221 0.22865 1.00000
  Bi2 Bi 0.75000 0.72779 0.77135 1.00000
  N1 N 0.25001 0.82219 0.36196 1.00000
  N2 N 0.74999 0.17781 0.63804 1.00000
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