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Pm3NdCd4

Alexandria ALEX

Alex-ID: agm045999922 · Space group: R-3m (#166)

Basic Information

Formula
Pm3NdCd4
Alex-ID
agm045999922
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.96
ų
Cell a
9.3922
Å
Cell b
9.3922
Å
Cell c
9.3922
Å
α angle
33.60
°
β angle
33.60
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NdCd4
Pm
3.00 · 37.5%
Nd
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.3114
eV/atom
Corrected total energy
-25.2099
eV
Raw total energy
-25.2099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
10.0359
Total magnetisation
1.8639
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Pm2NdCd3 PmCd

Computed at

2024-10-26 13:08:59.220724

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: agm045999922).

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 agm045999922
data_agm045999922
_cell_length_a     9.39224
_cell_length_b     9.39224
_cell_length_c     9.39224
_cell_angle_alpha  33.59540
_cell_angle_beta   33.59540
_cell_angle_gamma  33.59540
_cell_volume       225.96302
_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 0.75016 0.75016 0.75016 1.00000
  Pm2 Pm 0.24984 0.24984 0.24984 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.37533 0.37533 0.37533 1.00000
  Cd2 Cd 0.87467 0.87467 0.87467 1.00000
  Cd3 Cd 0.12533 0.12533 0.12533 1.00000
  Cd4 Cd 0.62467 0.62467 0.62467 1.00000
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