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HEAS Data Platform · Materials Science Database

Pm4Cd5Ni2

Alexandria ALEX

Alex-ID: agm003366751 · Space group: P2/m (#10)

Basic Information

Formula
Pm4Cd5Ni2
Alex-ID
agm003366751
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
272.90
ų
Cell a
3.6712
Å
Cell b
7.7537
Å
Cell c
9.6077
Å
α angle
93.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Cd5Ni2
Pm
4.00 · 36.4%
Cd
5.00 · 45.5%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.3219
eV/atom
Corrected total energy
-38.7292
eV
Raw total energy
-38.7292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
8.9764
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_108_spg10

Decomposition

PmCd2 Pm2CdNi2

Computed at

2022-02-05 10:16:52.683930

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: agm003366751).

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 agm003366751
data_agm003366751
_cell_length_a     3.67120
_cell_length_b     7.75368
_cell_length_c     9.60771
_cell_angle_alpha  93.74892
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.90140
_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 0.50000 0.77645 0.55437 1.00000
  Pm2 Pm 0.50000 0.16550 0.84536 1.00000
  Pm3 Pm 0.50000 0.22355 0.44563 1.00000
  Pm4 Pm 0.50000 0.83450 0.15464 1.00000
  Cd1 Cd 0.00000 0.55225 0.31876 1.00000
  Cd2 Cd 0.00000 0.18475 0.15165 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.81525 0.84835 1.00000
  Cd5 Cd 0.00000 0.44775 0.68124 1.00000
  Ni1 Ni 0.00000 0.06433 0.62936 1.00000
  Ni2 Ni 0.00000 0.93567 0.37064 1.00000
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