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La5PmCd6

Alexandria ALEX

Alex-ID: agm063393548 · Space group: Immm (#71)

Basic Information

Formula
La5PmCd6
Alex-ID
agm063393548
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
360.55
ų
Cell a
9.6114
Å
Cell b
9.6114
Å
Cell c
9.6114
Å
α angle
146.45
°
β angle
132.14
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PmCd6
La
5.00 · 41.7%
Pm
1.00 · 8.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3232
eV/atom
Corrected total energy
-38.8072
eV
Raw total energy
-38.8072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.8826
Total magnetisation
1.7682
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

PmCd LaCd

Computed at

2024-11-09 15:17:20.931198

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: agm063393548).

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 agm063393548
data_agm063393548
_cell_length_a     9.61141
_cell_length_b     9.61141
_cell_length_c     9.61141
_cell_angle_alpha  146.45229
_cell_angle_beta   132.14447
_cell_angle_gamma  59.70659
_cell_volume       360.54711
_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 0.66996 0.16996 0.50000 1.00000
  La2 La 0.83436 0.83436 0.00000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  La4 La 0.16564 0.16564 0.00000 1.00000
  La5 La 0.33004 0.83004 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.58098 0.33652 0.24445 1.00000
  Cd2 Cd 0.09207 0.33652 0.75555 1.00000
  Cd3 Cd 0.73899 0.00000 0.73899 1.00000
  Cd4 Cd 0.26101 0.00000 0.26101 1.00000
  Cd5 Cd 0.90793 0.66348 0.24445 1.00000
  Cd6 Cd 0.41902 0.66348 0.75555 1.00000
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