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Ho4GeAsSe2

Alexandria ALEX

Alex-ID: agm045798749 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ho4GeAsSe2
Alex-ID
agm045798749
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
390.01
ų
Cell a
8.2013
Å
Cell b
8.2013
Å
Cell c
8.2013
Å
α angle
120.00
°
β angle
120.02
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4GeAsSe2
Ho
8.00 · 50.0%
Ge
2.00 · 12.5%
As
2.00 · 12.5%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.5551
eV/atom
Corrected total energy
-94.0065
eV
Raw total energy
-94.0065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ho4GeAsSe2

Computed at

2025-02-07 02:59:19

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: agm045798749).

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 agm045798749
data_agm045798749
_cell_length_a     8.20130
_cell_length_b     8.20130
_cell_length_c     8.20130
_cell_angle_alpha  120.00035
_cell_angle_beta   120.01561
_cell_angle_gamma  89.98618
_cell_volume       390.01383
_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 0.23678 0.24399 0.99278 1.00000
  Ho2 Ho 0.75121 0.24399 0.50722 1.00000
  Ho3 Ho 0.24879 0.75601 0.49278 1.00000
  Ho4 Ho 0.76322 0.75601 0.00722 1.00000
  Ho5 Ho 0.75303 0.76302 0.50999 1.00000
  Ho6 Ho 0.75303 0.24303 0.99001 1.00000
  Ho7 Ho 0.24697 0.75697 0.00999 1.00000
  Ho8 Ho 0.24697 0.23698 0.49001 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
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