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LaPm2PrCd4

Alexandria ALEX

Alex-ID: agm035599298 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaPm2PrCd4
Alex-ID
agm035599298
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.94
ų
Cell a
9.4815
Å
Cell b
9.4815
Å
Cell c
9.4815
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2PrCd4
La
1.00 · 12.5%
Pm
2.00 · 25.0%
Pr
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.3124
eV/atom
Corrected total energy
-25.4057
eV
Raw total energy
-25.4057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3653
Total magnetisation
1.6044
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Pm2PrCd3 La2PrCd3 PmCd

Computed at

2024-12-20 23:16:00

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: agm035599298).

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 agm035599298
data_agm035599298
_cell_length_a     9.48153
_cell_length_b     9.48153
_cell_length_c     9.48153
_cell_angle_alpha  33.55336
_cell_angle_beta   33.55336
_cell_angle_gamma  33.55336
_cell_volume       231.93988
_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 0.24996 0.24996 0.24996 1.00000
  Pm2 Pm 0.75004 0.75004 0.75004 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62431 0.62431 0.62431 1.00000
  Cd2 Cd 0.12564 0.12564 0.12564 1.00000
  Cd3 Cd 0.87436 0.87436 0.87436 1.00000
  Cd4 Cd 0.37569 0.37569 0.37569 1.00000
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