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PmPrTh2Bi5

Alexandria ALEX

Alex-ID: agm005175372 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmPrTh2Bi5
Alex-ID
agm005175372
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
369.26
ų
Cell a
5.5650
Å
Cell b
5.5650
Å
Cell c
11.9236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrTh2Bi5
Pm
1.00 · 11.1%
Pr
1.00 · 11.1%
Th
2.00 · 22.2%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.9312
eV/atom
Formation energy
0.1755
eV/atom
Corrected total energy
-42.2043
eV
Raw total energy
-42.2043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8498
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

PmPr3Bi4 Pm3PrBi4 Th3Bi4 ThBi2

Computed at

2023-01-19 13:54:32.897921

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: agm005175372).

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 agm005175372
data_agm005175372
_cell_length_a     5.56496
_cell_length_b     5.56496
_cell_length_c     11.92364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.26026
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.30392 1.00000
  Th2 Th 0.50000 0.50000 0.69608 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.75303 1.00000
  Bi4 Bi 0.00000 0.00000 0.24697 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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