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La(PrCd2)2

Alexandria ALEX

Alex-ID: agm005979716 · Space group: I4/mmm (#139)

Basic Information

Formula
La(PrCd2)2
Alex-ID
agm005979716
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.34
ų
Cell a
5.5398
Å
Cell b
5.5398
Å
Cell c
8.1787
Å
α angle
109.80
°
β angle
109.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrCd2)2
Pr
2.00 · 28.6%
Cd
4.00 · 57.1%
La
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-0.1524
eV/atom
Corrected total energy
-19.2562
eV
Raw total energy
-19.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0455
Total magnetisation
0.3690
μB

Additional Information

Prototype ID

AB2C4_560_spg139

Decomposition

LaCd2 PrCd

Computed at

2023-09-06 05:43:10

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: agm005979716).

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 agm005979716
data_agm005979716
_cell_length_a     5.53985
_cell_length_b     5.53985
_cell_length_c     8.17873
_cell_angle_alpha  109.79611
_cell_angle_beta   109.79611
_cell_angle_gamma  90.00000
_cell_volume       220.34135
_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
  Pr1 Pr 0.73461 0.73461 0.46921 1.00000
  Pr2 Pr 0.26539 0.26539 0.53079 1.00000
  Cd1 Cd 0.38509 0.88509 0.77017 1.00000
  Cd2 Cd 0.88509 0.38509 0.77017 1.00000
  Cd3 Cd 0.61491 0.11491 0.22983 1.00000
  Cd4 Cd 0.11491 0.61491 0.22983 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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