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Ho4CrSe7

Alexandria ALEX

Alex-ID: agm005244641 · Space group: Cm (#8)

Basic Information

Formula
Ho4CrSe7
Alex-ID
agm005244641
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
295.43
ų
Cell a
6.7909
Å
Cell b
6.7909
Å
Cell c
11.9715
Å
α angle
74.51
°
β angle
74.51
°
γ angle
33.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4CrSe7
Ho
4.00 · 33.3%
Cr
1.00 · 8.3%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-1.5606
eV/atom
Corrected total energy
-71.0994
eV
Raw total energy
-71.0994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
3.4688
Total magnetisation
3.8209
μB

Additional Information

Prototype ID

AB4C7_25_spg8

Decomposition

Cr3Se4 Ho2Se3 Cr

Computed at

2023-04-21 13:52:25.321418

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: agm005244641).

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 agm005244641
data_agm005244641
_cell_length_a     6.79094
_cell_length_b     6.79094
_cell_length_c     11.97146
_cell_angle_alpha  74.50846
_cell_angle_beta   74.50846
_cell_angle_gamma  33.86786
_cell_volume       295.43117
_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
  Ho1 Ho 0.68525 0.68525 0.22310 1.00000
  Ho2 Ho 0.29830 0.29830 0.81024 1.00000
  Ho3 Ho 0.99021 0.99021 0.00540 1.00000
  Ho4 Ho 0.12059 0.12059 0.56449 1.00000
  Cr1 Cr 0.89030 0.89030 0.42422 1.00000
  Se1 Se 0.75302 0.75302 0.63563 1.00000
  Se2 Se 0.27943 0.27943 0.35473 1.00000
  Se3 Se 0.32679 0.32679 0.05638 1.00000
  Se4 Se 0.65175 0.65175 0.94826 1.00000
  Se5 Se 0.02765 0.02765 0.22558 1.00000
  Se6 Se 0.96124 0.96124 0.78171 1.00000
  Se7 Se 0.51547 0.51547 0.47027 1.00000
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