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Ho4ErSe5

Alexandria ALEX

Alex-ID: agm006096089 · Space group: I4/m (#87)

Basic Information

Formula
Ho4ErSe5
Alex-ID
agm006096089
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
234.98
ų
Cell a
5.7433
Å
Cell b
7.0114
Å
Cell c
7.0114
Å
α angle
80.34
°
β angle
65.82
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ErSe5
Ho
4.00 · 40.0%
Er
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.7108
eV/atom
Corrected total energy
-57.4379
eV
Raw total energy
-57.4379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Ho4ErSe5

Computed at

2023-10-18 02:50:12

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: agm006096089).

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 agm006096089
data_agm006096089
_cell_length_a     5.74334
_cell_length_b     7.01139
_cell_length_c     7.01139
_cell_angle_alpha  80.34303
_cell_angle_beta   65.82206
_cell_angle_gamma  65.82206
_cell_volume       234.97802
_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 0.40190 0.40020 0.79806 1.00000
  Ho2 Ho 0.80210 0.79806 0.59980 1.00000
  Ho3 Ho 0.19996 0.20194 0.40020 1.00000
  Ho4 Ho 0.60016 0.59980 0.20194 1.00000
  Er1 Er 0.00102 1.00000 0.00000 1.00000
  Se1 Se 0.90069 0.39880 0.80188 1.00000
  Se2 Se 0.29949 0.80188 0.60120 1.00000
  Se3 Se 0.70257 0.19812 0.39880 1.00000
  Se4 Se 0.10137 0.60120 0.19812 1.00000
  Se5 Se 0.50105 1.00000 0.00000 1.00000
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