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Ca4HoSe5

Alexandria ALEX

Alex-ID: agm060409451 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4HoSe5
Alex-ID
agm060409451
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
256.83
ų
Cell a
15.0885
Å
Cell b
15.0885
Å
Cell c
15.0885
Å
α angle
164.13
°
β angle
164.13
°
γ angle
22.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4HoSe5
Ca
4.00 · 40.0%
Ho
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.9536
eV/atom
Corrected total energy
-49.5760
eV
Raw total energy
-49.5760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

HoSe CaSe

Computed at

2025-02-22 22:55:17

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: agm060409451).

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 agm060409451
data_agm060409451
_cell_length_a     15.08851
_cell_length_b     15.08851
_cell_length_c     15.08851
_cell_angle_alpha  164.12963
_cell_angle_beta   164.12963
_cell_angle_gamma  22.51704
_cell_volume       256.83310
_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 0.40071 0.40071 0.00000 1.00000
  Ca2 Ca 0.80036 0.80036 0.00000 1.00000
  Ca3 Ca 0.19964 0.19964 0.00000 1.00000
  Ca4 Ca 0.59929 0.59929 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.09767 0.09767 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.90233 0.90233 0.00000 1.00000
  Se4 Se 0.30056 0.30056 0.00000 1.00000
  Se5 Se 0.69944 0.69944 0.00000 1.00000
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