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HoMgSe2ClO6

Alexandria ALEX

Alex-ID: agm010900535 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
HoMgSe2ClO6
Alex-ID
agm010900535
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
345.90
ų
Cell a
6.9337
Å
Cell b
7.2517
Å
Cell c
8.0083
Å
α angle
87.71
°
β angle
109.54
°
γ angle
113.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMgSe2ClO6
Ho
2.00 · 9.1%
Mg
2.00 · 9.1%
Se
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-2.2712
eV/atom
Corrected total energy
-138.2821
eV
Raw total energy
-129.8546
eV

Electronic Structure

Indirect band gap
4.0694
eV
Direct band gap
4.1349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

MgSeO3 HoSeClO3

Computed at

2024-04-23 14:46:40.924768

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: agm010900535).

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 agm010900535
data_agm010900535
_cell_length_a     6.93373
_cell_length_b     7.25173
_cell_length_c     8.00830
_cell_angle_alpha  87.71232
_cell_angle_beta   109.53966
_cell_angle_gamma  113.52217
_cell_volume       345.90120
_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 0.83877 0.18014 0.45947 1.00000
  Ho2 Ho 0.16123 0.81986 0.54053 1.00000
  Mg1 Mg 0.18869 0.89773 0.02497 1.00000
  Mg2 Mg 0.81131 0.10227 0.97503 1.00000
  Se1 Se 0.83304 0.53253 0.17698 1.00000
  Se2 Se 0.16696 0.46747 0.82302 1.00000
  Se3 Se 0.69396 0.74067 0.67875 1.00000
  Se4 Se 0.30604 0.25933 0.32125 1.00000
  Cl1 Cl 0.41847 0.13599 0.83751 1.00000
  Cl2 Cl 0.58153 0.86401 0.16249 1.00000
  O1 O 0.11169 0.68364 0.81462 1.00000
  O2 O 0.17556 0.46482 0.61003 1.00000
  O3 O 0.48343 0.13997 0.37885 1.00000
  O4 O 0.88831 0.31636 0.18538 1.00000
  O5 O 0.11570 0.10175 0.41628 1.00000
  O6 O 0.16292 0.15872 0.10052 1.00000
  O7 O 0.09905 0.72887 0.22875 1.00000
  O8 O 0.82444 0.53518 0.38997 1.00000
  O9 O 0.90095 0.27113 0.77125 1.00000
  O10 O 0.51657 0.86003 0.62115 1.00000
  O11 O 0.83708 0.84128 0.89948 1.00000
  O12 O 0.88430 0.89825 0.58372 1.00000
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