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LaPm3(HoBi3)2

Alexandria ALEX

Alex-ID: agm034572050 · Space group: C2/m (#12)

Basic Information

Formula
LaPm3(HoBi3)2
Alex-ID
agm034572050
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.51
ų
Cell a
10.1979
Å
Cell b
10.1979
Å
Cell c
9.1162
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3(HoBi3)2
La
1.00 · 8.3%
Pm
3.00 · 25.0%
Ho
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.9161
eV/atom
Corrected total energy
-62.6154
eV
Raw total energy
-62.6153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
1.7793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

LaPm2Bi3 PmBi HoBi

Computed at

2025-02-07 08:33:13

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: agm034572050).

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 agm034572050
data_agm034572050
_cell_length_a     10.19792
_cell_length_b     10.19792
_cell_length_c     9.11620
_cell_angle_alpha  77.09318
_cell_angle_beta   102.90682
_cell_angle_gamma  154.07124
_cell_volume       403.50717
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.83475 0.16525 0.16876 1.00000
  Pm3 Pm 0.16525 0.83475 0.83124 1.00000
  Ho1 Ho 0.83227 0.16773 0.66605 1.00000
  Ho2 Ho 0.16773 0.83227 0.33395 1.00000
  Bi1 Bi 0.33107 0.66893 0.91069 1.00000
  Bi2 Bi 0.66840 0.33160 0.57828 1.00000
  Bi3 Bi 0.66893 0.33107 0.08931 1.00000
  Bi4 Bi 0.00274 0.99726 0.25567 1.00000
  Bi5 Bi 0.99726 0.00274 0.74433 1.00000
  Bi6 Bi 0.33160 0.66840 0.42172 1.00000
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