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Pm12Cd4H

Alexandria ALEX

Alex-ID: agm099463585 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm12Cd4H
Alex-ID
agm099463585
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
487.37
ų
Cell a
9.9192
Å
Cell b
9.9192
Å
Cell c
4.9534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Cd4H
Pm
12.00 · 70.6%
Cd
4.00 · 23.5%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.1447
eV/atom
Corrected total energy
-66.4009
eV
Raw total energy
-66.4009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1904
Total magnetisation
0.4492
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Pm2Cd Pm2CdH2 Pm

Computed at

2025-04-15 15:16:57

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: agm099463585).

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 agm099463585
data_agm099463585
_cell_length_a     9.91921
_cell_length_b     9.91921
_cell_length_c     4.95343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.37177
_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 0.00000 0.74604 0.50000 1.00000
  Pm2 Pm 0.50000 0.74778 0.50000 1.00000
  Pm3 Pm 0.00000 0.25396 0.50000 1.00000
  Pm4 Pm 0.50000 0.25222 0.50000 1.00000
  Pm5 Pm 0.74604 0.00000 0.50000 1.00000
  Pm6 Pm 0.25396 0.00000 0.50000 1.00000
  Pm7 Pm 0.74778 0.50000 0.50000 1.00000
  Pm8 Pm 0.25222 0.50000 0.50000 1.00000
  Pm9 Pm 0.00000 0.00000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.00000 1.00000
  Pm11 Pm 0.00000 0.50000 0.00000 1.00000
  Pm12 Pm 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.75013 0.75013 0.00000 1.00000
  Cd2 Cd 0.24987 0.75013 0.00000 1.00000
  Cd3 Cd 0.75013 0.24987 0.00000 1.00000
  Cd4 Cd 0.24987 0.24987 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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