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Pm2(HoBi)3

Alexandria ALEX

Alex-ID: agm010010754 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pm2(HoBi)3
Alex-ID
agm010010754
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
479.43
ų
Cell a
9.2940
Å
Cell b
9.2940
Å
Cell c
6.4090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(HoBi)3
Pm
4.00 · 25.0%
Ho
6.00 · 37.5%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.6935
eV/atom
Corrected total energy
-80.8558
eV
Raw total energy
-80.8558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5068
Total magnetisation
0.8496
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Pm3Ho2Bi3 Ho5Bi3

Computed at

2024-03-31 15:02:02

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: agm010010754).

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 agm010010754
data_agm010010754
_cell_length_a     9.29401
_cell_length_b     9.29401
_cell_length_c     6.40902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       479.43436
_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 0.33333 0.66667 0.00000 1.00000
  Pm2 Pm 0.66667 0.33333 0.50000 1.00000
  Pm3 Pm 0.66667 0.33333 0.00000 1.00000
  Pm4 Pm 0.33333 0.66667 0.50000 1.00000
  Ho1 Ho 0.24282 0.00000 0.75000 1.00000
  Ho2 Ho 0.75718 0.75718 0.75000 1.00000
  Ho3 Ho 0.00000 0.24282 0.75000 1.00000
  Ho4 Ho 0.75718 0.00000 0.25000 1.00000
  Ho5 Ho 0.24282 0.24282 0.25000 1.00000
  Ho6 Ho 0.00000 0.75718 0.25000 1.00000
  Bi1 Bi 0.61619 0.00000 0.75000 1.00000
  Bi2 Bi 0.38381 0.38381 0.75000 1.00000
  Bi3 Bi 0.00000 0.61619 0.75000 1.00000
  Bi4 Bi 0.38381 0.00000 0.25000 1.00000
  Bi5 Bi 0.61619 0.61619 0.25000 1.00000
  Bi6 Bi 0.00000 0.38381 0.25000 1.00000
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