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Pm5Sb5H2

Alexandria ALEX

Alex-ID: agm003374076 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Sb5H2
Alex-ID
agm003374076
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.66
ų
Cell a
4.3020
Å
Cell b
7.7825
Å
Cell c
12.0698
Å
α angle
119.73
°
β angle
90.00
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sb5H2
Pm
5.00 · 41.7%
Sb
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2397
eV/atom
Formation energy
-0.7677
eV/atom
Corrected total energy
-60.0568
eV
Raw total energy
-60.0568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
4.2978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

PmSb2 PmSb PmH3

Computed at

2022-02-08 17:50:41.997685

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: agm003374076).

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 agm003374076
data_agm003374076
_cell_length_a     4.30197
_cell_length_b     7.78254
_cell_length_c     12.06980
_cell_angle_alpha  119.73140
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04463
_cell_volume       332.65579
_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 0.09886 0.19772 0.41128 1.00000
  Pm2 Pm 0.67919 0.35838 0.77970 1.00000
  Pm3 Pm 0.32081 0.64162 0.22030 1.00000
  Pm4 Pm 0.90114 0.80228 0.58872 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.65911 0.31823 0.03152 1.00000
  Sb3 Sb 0.68937 0.37873 0.29945 1.00000
  Sb4 Sb 0.31063 0.62127 0.70055 1.00000
  Sb5 Sb 0.34089 0.68177 0.96848 1.00000
  H1 H 0.07960 0.15919 0.75304 1.00000
  H2 H 0.92040 0.84081 0.24696 1.00000
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