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Ho4FeSe7

Alexandria ALEX

Alex-ID: agm005243232 · Space group: Cm (#8)

Basic Information

Formula
Ho4FeSe7
Alex-ID
agm005243232
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
277.71
ų
Cell a
6.7699
Å
Cell b
6.7699
Å
Cell c
11.1199
Å
α angle
78.91
°
β angle
78.91
°
γ angle
33.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4FeSe7
Ho
4.00 · 33.3%
Fe
1.00 · 8.3%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-1.4569
eV/atom
Corrected total energy
-68.6936
eV
Raw total energy
-68.6936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
3.9049
Total magnetisation
0.1238
μB

Additional Information

Prototype ID

AB4C7_25_spg8

Decomposition

FeSe Ho2Se3

Computed at

2023-04-21 15:06:55.253545

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: agm005243232).

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 agm005243232
data_agm005243232
_cell_length_a     6.76994
_cell_length_b     6.76994
_cell_length_c     11.11985
_cell_angle_alpha  78.90562
_cell_angle_beta   78.90562
_cell_angle_gamma  33.79798
_cell_volume       277.70640
_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 0.71666 0.71666 0.19869 1.00000
  Ho2 Ho 0.31209 0.31209 0.78433 1.00000
  Ho3 Ho 0.01076 0.01076 0.01428 1.00000
  Ho4 Ho 0.09472 0.09472 0.52833 1.00000
  Fe1 Fe 0.87382 0.87382 0.43549 1.00000
  Se1 Se 0.72860 0.72860 0.61956 1.00000
  Se2 Se 0.28837 0.28837 0.35553 1.00000
  Se3 Se 0.35246 0.35246 0.04634 1.00000
  Se4 Se 0.66746 0.66746 0.94777 1.00000
  Se5 Se 0.04541 0.04541 0.26407 1.00000
  Se6 Se 0.97183 0.97183 0.77563 1.00000
  Se7 Se 0.43783 0.43783 0.52999 1.00000
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