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La3PrCd8

Alexandria ALEX

Alex-ID: agm006017441 · Space group: P3m1 (#156)

Basic Information

Formula
La3PrCd8
Alex-ID
agm006017441
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
314.69
ų
Cell a
6.1573
Å
Cell b
6.1573
Å
Cell c
9.5846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrCd8
La
3.00 · 25.0%
Pr
1.00 · 8.3%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.3195
eV/atom
Corrected total energy
-30.7888
eV
Raw total energy
-30.7888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
7.9205
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C8_203_spg156

Decomposition

LaPrCd4 LaCd2

Computed at

2023-09-07 20:51:40.101170

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: agm006017441).

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 agm006017441
data_agm006017441
_cell_length_a     6.15728
_cell_length_b     6.15728
_cell_length_c     9.58460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       314.68938
_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 0.66667 0.33333 0.44288 1.00000
  La2 La 0.66667 0.33333 0.05802 1.00000
  La3 La 0.00000 0.00000 0.94041 1.00000
  Pr1 Pr 0.00000 0.00000 0.55817 1.00000
  Cd1 Cd 0.33333 0.66667 0.49989 1.00000
  Cd2 Cd 0.33333 0.66667 0.00063 1.00000
  Cd3 Cd 0.50270 0.00539 0.74925 1.00000
  Cd4 Cd 0.50270 0.49730 0.74925 1.00000
  Cd5 Cd 0.99461 0.49730 0.74925 1.00000
  Cd6 Cd 0.16322 0.32644 0.25077 1.00000
  Cd7 Cd 0.16322 0.83678 0.25077 1.00000
  Cd8 Cd 0.67355 0.83678 0.25077 1.00000
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