Navigation

HEAS Data Platform · Materials Science Database

Ca2La2Ho

Alexandria ALEX

Alex-ID: agm014455350 · Space group: R-3m (#166)

Basic Information

Formula
Ca2La2Ho
Alex-ID
agm014455350
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.20
ų
Cell a
15.7828
Å
Cell b
15.7828
Å
Cell c
15.7828
Å
α angle
13.53
°
β angle
13.53
°
γ angle
13.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La2Ho
Ca
2.00 · 40.0%
La
2.00 · 40.0%
Ho
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-18.3119
eV
Raw total energy
-18.3119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8164
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2_237_spg1

Decomposition

La7Ho LaHo2 Ca

Computed at

2025-04-15 17:25:24

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: agm014455350).

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 agm014455350
data_agm014455350
_cell_length_a     15.78282
_cell_length_b     15.78282
_cell_length_c     15.78282
_cell_angle_alpha  13.52915
_cell_angle_beta   13.52915
_cell_angle_gamma  13.52915
_cell_volume       187.20033
_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
  Ca1 Ca 0.20206 0.20206 0.20206 1.00000
  Ca2 Ca 0.79794 0.79794 0.79794 1.00000
  La1 La 0.60527 0.60527 0.60527 1.00000
  La2 La 0.39473 0.39473 0.39473 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Get direct link