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CaHo4ScSe8

Alexandria ALEX

Alex-ID: agm004918754 · Space group: R3m (#160)

Basic Information

Formula
CaHo4ScSe8
Alex-ID
agm004918754
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
412.83
ų
Cell a
8.4086
Å
Cell b
8.4086
Å
Cell c
8.3080
Å
α angle
59.60
°
β angle
59.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo4ScSe8
Ca
1.00 · 7.1%
Ho
4.00 · 28.6%
Sc
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-1.7571
eV/atom
Corrected total energy
-79.1723
eV
Raw total energy
-79.1723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4437
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Ho3Se4 Sc5Se6 Ho2Se3 CaSe

Computed at

2022-07-02 10:30:31.124952

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: agm004918754).

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 agm004918754
data_agm004918754
_cell_length_a     8.40863
_cell_length_b     8.40863
_cell_length_c     8.30796
_cell_angle_alpha  59.59835
_cell_angle_beta   59.59835
_cell_angle_gamma  60.00000
_cell_volume       412.82561
_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 0.37813 0.37813 0.86561 1.00000
  Ho1 Ho 0.62282 0.62282 0.13153 1.00000
  Ho2 Ho 0.00243 0.49314 0.50201 1.00000
  Ho3 Ho 0.49314 0.00243 0.50201 1.00000
  Ho4 Ho 0.00243 0.00243 0.50201 1.00000
  Sc1 Sc 0.00254 0.00254 0.99238 1.00000
  Se1 Se 0.23346 0.78380 0.74929 1.00000
  Se2 Se 0.78380 0.23346 0.74929 1.00000
  Se3 Se 0.23346 0.23346 0.74929 1.00000
  Se4 Se 0.24096 0.24096 0.27713 1.00000
  Se5 Se 0.76324 0.22321 0.25031 1.00000
  Se6 Se 0.22321 0.76324 0.25031 1.00000
  Se7 Se 0.76324 0.76324 0.25031 1.00000
  Se8 Se 0.75716 0.75716 0.72851 1.00000
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