Navigation

HEAS Data Platform · Materials Science Database

CaHo8Er5

Alexandria ALEX

Alex-ID: agm006117423 · Space group: I-4 (#82)

Basic Information

Formula
CaHo8Er5
Alex-ID
agm006117423
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
454.39
ų
Cell a
8.3925
Å
Cell b
8.3925
Å
Cell c
8.3925
Å
α angle
110.74
°
β angle
110.74
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo8Er5
Ca
1.00 · 7.1%
Ho
8.00 · 57.1%
Er
5.00 · 35.7%

Energy & Stability

Energy above hull
0.3002
eV/atom
Formation energy
0.2965
eV/atom
Corrected total energy
-57.2941
eV
Raw total energy
-57.2940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3011
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ho7Er2 HoEr5 Ca

Computed at

2023-08-11 01:59:22.717212

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: agm006117423).

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 agm006117423
data_agm006117423
_cell_length_a     8.39247
_cell_length_b     8.39247
_cell_length_c     8.39247
_cell_angle_alpha  110.73983
_cell_angle_beta   110.73984
_cell_angle_gamma  106.96275
_cell_volume       454.38665
_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 0.25000 0.75000 0.50000 1.00000
  Ho1 Ho 0.01033 0.77561 0.09827 1.00000
  Ho2 Ho 0.22439 0.32267 0.23472 1.00000
  Ho3 Ho 0.60239 0.82666 0.42282 1.00000
  Ho4 Ho 0.17334 0.59616 0.77572 1.00000
  Ho5 Ho 0.82043 0.39761 0.22428 1.00000
  Ho6 Ho 0.08795 0.98967 0.76528 1.00000
  Ho7 Ho 0.67733 0.91205 0.90173 1.00000
  Ho8 Ho 0.40384 0.17957 0.57718 1.00000
  Er1 Er 0.87244 0.28313 0.81692 1.00000
  Er2 Er 0.71687 0.53379 0.58931 1.00000
  Er3 Er 0.46621 0.05552 0.18308 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.94448 0.12756 0.41069 1.00000
Get direct link