Navigation

HEAS Data Platform · Materials Science Database

La2Ho2Cd

Alexandria ALEX

Alex-ID: agm005926041 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Ho2Cd
Alex-ID
agm005926041
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.24
ų
Cell a
3.6775
Å
Cell b
3.6775
Å
Cell c
11.9138
Å
α angle
98.88
°
β angle
98.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho2Cd
La
2.00 · 40.0%
Ho
2.00 · 40.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.1066
eV/atom
Corrected total energy
-20.4686
eV
Raw total energy
-20.4686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.1126
Total magnetisation
0.6793
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

LaHo2 LaCd

Computed at

2023-08-03 12:48:31.002345

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: agm005926041).

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 agm005926041
data_agm005926041
_cell_length_a     3.67749
_cell_length_b     3.67749
_cell_length_c     11.91381
_cell_angle_alpha  98.87838
_cell_angle_beta   98.87838
_cell_angle_gamma  90.00000
_cell_volume       157.23714
_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 0.80807 0.80807 0.61613 1.00000
  La2 La 0.19193 0.19193 0.38387 1.00000
  Ho1 Ho 0.58282 0.58282 0.16564 1.00000
  Ho2 Ho 0.41718 0.41718 0.83436 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link