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HEAS Data Platform · Materials Science Database

Pm8CdNi4

Alexandria ALEX

Alex-ID: agm097658993 · Space group: Pm (#6)

Basic Information

Formula
Pm8CdNi4
Alex-ID
agm097658993
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
343.42
ų
Cell a
3.8380
Å
Cell b
10.1550
Å
Cell c
9.2854
Å
α angle
71.61
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8CdNi4
Pm
8.00 · 61.5%
Cd
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.1742
eV/atom
Corrected total energy
-64.3286
eV
Raw total energy
-64.3286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.9962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Pm3Ni Pm4CdNi PmNi

Computed at

2025-06-17 05:07:50

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: agm097658993).

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 agm097658993
data_agm097658993
_cell_length_a     3.83804
_cell_length_b     10.15501
_cell_length_c     9.28545
_cell_angle_alpha  71.60702
_cell_angle_beta   89.99149
_cell_angle_gamma  89.99779
_cell_volume       343.41575
_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 0.88444 0.16948 0.23627 1.00000
  Pm2 Pm 0.38444 0.50400 0.15393 1.00000
  Pm3 Pm 0.38464 0.69985 0.65881 1.00000
  Pm4 Pm 0.38471 0.07628 0.61899 1.00000
  Pm5 Pm 0.88463 0.79296 0.30107 1.00000
  Pm6 Pm 0.88469 0.39433 0.52449 1.00000
  Pm7 Pm 0.38460 0.33647 0.87616 1.00000
  Pm8 Pm 0.88447 0.82331 0.90394 1.00000
  Cd1 Cd 0.38449 0.01155 0.04042 1.00000
  Ni1 Ni 0.88473 0.14437 0.82457 1.00000
  Ni2 Ni 0.88464 0.53799 0.91321 1.00000
  Ni3 Ni 0.38470 0.58937 0.41817 1.00000
  Ni4 Ni 0.88481 0.92005 0.52997 1.00000
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