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Pm3Dy(ThBi3)2

Alexandria ALEX

Alex-ID: agm041760632 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Dy(ThBi3)2
Alex-ID
agm041760632
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.83
ų
Cell a
7.9190
Å
Cell b
7.9190
Å
Cell c
7.9137
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy(ThBi3)2
Pm
3.00 · 25.0%
Dy
1.00 · 8.3%
Th
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.8137
eV/atom
Corrected total energy
-66.7502
eV
Raw total energy
-66.7502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.2498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PmDy2ThBi4 PmTh3Bi4 Pm3ThBi4

Computed at

2025-01-21 17:17:54

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: agm041760632).

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 agm041760632
data_agm041760632
_cell_length_a     7.91900
_cell_length_b     7.91900
_cell_length_c     7.91371
_cell_angle_alpha  80.40392
_cell_angle_beta   99.59608
_cell_angle_gamma  59.92523
_cell_volume       404.83181
_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 0.16882 0.16882 0.50000 1.00000
  Pm2 Pm 0.83118 0.83118 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33425 0.33425 0.00000 1.00000
  Th2 Th 0.66575 0.66575 0.00000 1.00000
  Bi1 Bi 0.41115 0.91798 0.24745 1.00000
  Bi2 Bi 0.24488 0.75512 0.74942 1.00000
  Bi3 Bi 0.58885 0.08202 0.75255 1.00000
  Bi4 Bi 0.08202 0.58885 0.24745 1.00000
  Bi5 Bi 0.75512 0.24488 0.25058 1.00000
  Bi6 Bi 0.91798 0.41115 0.75255 1.00000
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