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LaPm3Cd4

Alexandria ALEX

Alex-ID: agm049360461 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaPm3Cd4
Alex-ID
agm049360461
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.47
ų
Cell a
9.4499
Å
Cell b
9.4499
Å
Cell c
9.4499
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3Cd4
La
1.00 · 12.5%
Pm
3.00 · 37.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.3125
eV/atom
Corrected total energy
-25.3735
eV
Raw total energy
-25.3735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.3452
Total magnetisation
1.6322
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

PmCd LaCd

Computed at

2024-12-16 13:45:13

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: agm049360461).

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 agm049360461
data_agm049360461
_cell_length_a     9.44989
_cell_length_b     9.44989
_cell_length_c     9.44989
_cell_angle_alpha  33.54122
_cell_angle_beta   33.54122
_cell_angle_gamma  33.54122
_cell_volume       229.47442
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.24963 0.24963 0.24963 1.00000
  Pm2 Pm 0.75037 0.75037 0.75037 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62351 0.62351 0.62351 1.00000
  Cd2 Cd 0.12630 0.12630 0.12630 1.00000
  Cd3 Cd 0.87370 0.87370 0.87370 1.00000
  Cd4 Cd 0.37649 0.37649 0.37649 1.00000
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