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La2Pm3TmBi6

Alexandria ALEX

Alex-ID: agm044130916 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm3TmBi6
Alex-ID
agm044130916
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.91
ų
Cell a
7.9638
Å
Cell b
7.9638
Å
Cell c
7.9745
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3TmBi6
La
2.00 · 16.7%
Pm
3.00 · 25.0%
Tm
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.9441
eV/atom
Corrected total energy
-63.1927
eV
Raw total energy
-63.1927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3023
eV
DOS at Fermi level
2.2621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LaPm2Bi3 LaBi TmBi

Computed at

2025-02-27 05:26:31

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: agm044130916).

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 agm044130916
data_agm044130916
_cell_length_a     7.96382
_cell_length_b     7.96382
_cell_length_c     7.97447
_cell_angle_alpha  80.40093
_cell_angle_beta   99.59907
_cell_angle_gamma  59.99695
_cell_volume       412.90929
_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
  La1 La 0.33453 0.33453 0.00000 1.00000
  La2 La 0.66547 0.66547 0.00000 1.00000
  Pm1 Pm 0.17009 0.17009 0.50000 1.00000
  Pm2 Pm 0.82991 0.82991 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.40768 0.91720 0.24964 1.00000
  Bi2 Bi 0.23971 0.76029 0.74698 1.00000
  Bi3 Bi 0.59232 0.08280 0.75036 1.00000
  Bi4 Bi 0.08280 0.59232 0.24964 1.00000
  Bi5 Bi 0.76029 0.23971 0.25302 1.00000
  Bi6 Bi 0.91720 0.40768 0.75036 1.00000
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