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Pr3Er2TmBi6

Alexandria ALEX

Alex-ID: agm024593028 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Er2TmBi6
Alex-ID
agm024593028
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.88
ų
Cell a
7.8799
Å
Cell b
7.8799
Å
Cell c
7.8517
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er2TmBi6
Pr
3.00 · 25.0%
Er
2.00 · 16.7%
Tm
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.8752
eV/atom
Corrected total energy
-61.7368
eV
Raw total energy
-61.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1449
eV
DOS at Fermi level
2.1816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Er3TmBi4 ErTm3Bi4 PrBi

Computed at

2025-01-21 19:07:58

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: agm024593028).

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 agm024593028
data_agm024593028
_cell_length_a     7.87989
_cell_length_b     7.87989
_cell_length_c     7.85173
_cell_angle_alpha  80.37859
_cell_angle_beta   99.62141
_cell_angle_gamma  59.98930
_cell_volume       397.87901
_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
  Pr1 Pr 0.16709 0.16709 0.50000 1.00000
  Pr2 Pr 0.83291 0.83291 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33353 0.33353 0.00000 1.00000
  Er2 Er 0.66647 0.66647 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.41143 0.92124 0.23645 1.00000
  Bi2 Bi 0.25356 0.74644 0.76297 1.00000
  Bi3 Bi 0.58857 0.07876 0.76355 1.00000
  Bi4 Bi 0.07876 0.58857 0.23645 1.00000
  Bi5 Bi 0.74644 0.25356 0.23703 1.00000
  Bi6 Bi 0.92124 0.41143 0.76355 1.00000
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