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PmCd3Ni

Alexandria ALEX

Alex-ID: agm005778808 · Space group: P2_1/m (#11)

Basic Information

Formula
PmCd3Ni
Alex-ID
agm005778808
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
216.69
ų
Cell a
6.7877
Å
Cell b
5.8361
Å
Cell c
5.4725
Å
α angle
90.00
°
β angle
88.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCd3Ni
Pm
2.00 · 20.0%
Cd
6.00 · 60.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.2385
eV/atom
Corrected total energy
-28.9958
eV
Raw total energy
-28.9958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.7113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1110_spg11

Decomposition

PmCd5 PmCd3 PmCdNi4

Computed at

2023-07-04 22:08:21.035297

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: agm005778808).

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 agm005778808
data_agm005778808
_cell_length_a     6.78766
_cell_length_b     5.83611
_cell_length_c     5.47246
_cell_angle_alpha  90.00000
_cell_angle_beta   88.28097
_cell_angle_gamma  90.00000
_cell_volume       216.68603
_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 0.12235 0.75000 0.64616 1.00000
  Pm2 Pm 0.87765 0.25000 0.35384 1.00000
  Cd1 Cd 0.70218 0.50354 0.87040 1.00000
  Cd2 Cd 0.29782 0.49646 0.12960 1.00000
  Cd3 Cd 0.70218 0.99646 0.87040 1.00000
  Cd4 Cd 0.29782 0.00354 0.12960 1.00000
  Cd5 Cd 0.61646 0.75000 0.39980 1.00000
  Cd6 Cd 0.38354 0.25000 0.60020 1.00000
  Ni1 Ni 0.96306 0.75000 0.15635 1.00000
  Ni2 Ni 0.03694 0.25000 0.84365 1.00000
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