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Pm(CdH3)4

Alexandria ALEX

Alex-ID: agm006498528 · Space group: Im-3 (#204)

Basic Information

Formula
Pm(CdH3)4
Alex-ID
agm006498528
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
211.37
ų
Cell a
6.4996
Å
Cell b
6.4996
Å
Cell c
6.4996
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(CdH3)4
Pm
1.00 · 5.9%
Cd
4.00 · 23.5%
H
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2437
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-46.5040
eV
Raw total energy
-46.5040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

CdH4 PmH3 Cd

Computed at

2024-08-07 16:57:46.427708

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: agm006498528).

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 agm006498528
data_agm006498528
_cell_length_a     6.49960
_cell_length_b     6.49960
_cell_length_c     6.49960
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       211.36742
_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 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.50000 0.50000 0.50000 1.00000
  H1 H 0.82863 0.10226 0.27363 1.00000
  H2 H 0.72637 0.17137 0.89774 1.00000
  H3 H 0.55499 0.72637 0.82863 1.00000
  H4 H 0.72637 0.82863 0.55499 1.00000
  H5 H 0.44501 0.27363 0.17137 1.00000
  H6 H 0.27363 0.82863 0.10226 1.00000
  H7 H 0.10226 0.27363 0.82863 1.00000
  H8 H 0.89774 0.72637 0.17137 1.00000
  H9 H 0.27363 0.17137 0.44501 1.00000
  H10 H 0.82863 0.55499 0.72637 1.00000
  H11 H 0.17137 0.44501 0.27363 1.00000
  H12 H 0.17137 0.89774 0.72637 1.00000
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