Navigation

HEAS Data Platform · Materials Science Database

PmHo3Bi2

Alexandria ALEX

Alex-ID: agm003423932 · Space group: C2/m (#12)

Basic Information

Formula
PmHo3Bi2
Alex-ID
agm003423932
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.89
ų
Cell a
4.3566
Å
Cell b
10.8112
Å
Cell c
9.9464
Å
α angle
125.01
°
β angle
90.00
°
γ angle
101.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo3Bi2
Pm
2.00 · 16.7%
Ho
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-0.4929
eV/atom
Corrected total energy
-58.4113
eV
Raw total energy
-58.4113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
12.4932
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB2C3_904_spg12

Decomposition

Pm3Ho2Bi3 Ho5Bi3 Ho

Computed at

2022-02-13 22:48:47.424104

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: agm003423932).

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 agm003423932
data_agm003423932
_cell_length_a     4.35661
_cell_length_b     10.81123
_cell_length_c     9.94641
_cell_angle_alpha  125.01486
_cell_angle_beta   90.00000
_cell_angle_gamma  101.62385
_cell_volume       371.89404
_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 0.88886 0.77773 0.89431 1.00000
  Pm2 Pm 0.11114 0.22227 0.10569 1.00000
  Ho1 Ho 0.31165 0.62330 0.51307 1.00000
  Ho2 Ho 0.94278 0.88555 0.55613 1.00000
  Ho3 Ho 0.63886 0.27772 0.79993 1.00000
  Ho4 Ho 0.36114 0.72228 0.20007 1.00000
  Ho5 Ho 0.05722 0.11445 0.44387 1.00000
  Ho6 Ho 0.68835 0.37670 0.48693 1.00000
  Bi1 Bi 0.48915 0.97829 0.82117 1.00000
  Bi2 Bi 0.51085 0.02171 0.17883 1.00000
  Bi3 Bi 0.75162 0.50324 0.21516 1.00000
  Bi4 Bi 0.24838 0.49676 0.78484 1.00000
Get direct link