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Pm3Er2ThBi6

Alexandria ALEX

Alex-ID: agm029330846 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Er2ThBi6
Alex-ID
agm029330846
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.59
ų
Cell a
10.1526
Å
Cell b
10.1526
Å
Cell c
9.0837
Å
α angle
76.92
°
β angle
103.08
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Er2ThBi6
Pm
3.00 · 25.0%
Er
2.00 · 16.7%
Th
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.8398
eV/atom
Corrected total energy
-64.1630
eV
Raw total energy
-64.1630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3557
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Pm3ThBi4 ErBi

Computed at

2025-01-15 23:08:09

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: agm029330846).

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 agm029330846
data_agm029330846
_cell_length_a     10.15264
_cell_length_b     10.15264
_cell_length_c     9.08375
_cell_angle_alpha  76.91550
_cell_angle_beta   103.08450
_cell_angle_gamma  154.11424
_cell_volume       397.59411
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.83379 0.16621 0.16916 1.00000
  Pm3 Pm 0.16621 0.83379 0.83084 1.00000
  Er1 Er 0.83166 0.16834 0.66441 1.00000
  Er2 Er 0.16834 0.83166 0.33559 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.33263 0.66737 0.91065 1.00000
  Bi2 Bi 0.66834 0.33166 0.57771 1.00000
  Bi3 Bi 0.66737 0.33263 0.08935 1.00000
  Bi4 Bi 0.00291 0.99709 0.25262 1.00000
  Bi5 Bi 0.99709 0.00291 0.74738 1.00000
  Bi6 Bi 0.33166 0.66834 0.42229 1.00000
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