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PmSm2(LuBi2)3

Alexandria ALEX

Alex-ID: agm081908214 · Space group: C2/m (#12)

Basic Information

Formula
PmSm2(LuBi2)3
Alex-ID
agm081908214
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.85
ų
Cell a
10.0242
Å
Cell b
10.0242
Å
Cell c
8.9592
Å
α angle
77.27
°
β angle
102.73
°
γ angle
154.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm2(LuBi2)3
Pm
1.00 · 8.3%
Sm
2.00 · 16.7%
Lu
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.8240
eV/atom
Corrected total energy
-60.9345
eV
Raw total energy
-60.9345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
1.9708
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Pm3SmBi4 PmSm3Bi4 LuBi

Computed at

2025-02-25 21:49:15

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: agm081908214).

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 agm081908214
data_agm081908214
_cell_length_a     10.02421
_cell_length_b     10.02421
_cell_length_c     8.95921
_cell_angle_alpha  77.26557
_cell_angle_beta   102.73443
_cell_angle_gamma  154.04104
_cell_volume       383.85500
_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 0.00000 1.00000
  Sm1 Sm 0.83311 0.16689 0.66644 1.00000
  Sm2 Sm 0.16689 0.83311 0.33356 1.00000
  Lu1 Lu 0.83360 0.16640 0.16664 1.00000
  Lu2 Lu 0.16640 0.83360 0.83336 1.00000
  Lu3 Lu 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.99782 0.00218 0.25690 1.00000
  Bi2 Bi 0.00218 0.99782 0.74310 1.00000
  Bi3 Bi 0.33050 0.66950 0.92217 1.00000
  Bi4 Bi 0.66950 0.33050 0.07783 1.00000
  Bi5 Bi 0.33582 0.66418 0.41071 1.00000
  Bi6 Bi 0.66418 0.33582 0.58929 1.00000
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