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Ho2Mg(SeO)2

Alexandria ALEX

Alex-ID: agm024256533 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ho2Mg(SeO)2
Alex-ID
agm024256533
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.56
ų
Cell a
5.9649
Å
Cell b
5.9649
Å
Cell c
6.9635
Å
α angle
59.75
°
β angle
120.25
°
γ angle
143.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Mg(SeO)2
Ho
2.00 · 28.6%
Mg
1.00 · 14.3%
Se
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-2.7686
eV/atom
Corrected total energy
-47.0291
eV
Raw total energy
-45.6245
eV

Electronic Structure

Indirect band gap
2.6489
eV
Direct band gap
2.7071
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Ho2SeO2 MgSe

Computed at

2025-04-18 19:48:57

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: agm024256533).

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 agm024256533
data_agm024256533
_cell_length_a     5.96494
_cell_length_b     5.96494
_cell_length_c     6.96347
_cell_angle_alpha  59.75468
_cell_angle_beta   120.24532
_cell_angle_gamma  143.27771
_cell_volume       125.56128
_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 0.80836 0.19164 0.24800 1.00000
  Ho2 Ho 0.19164 0.80836 0.75200 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.43278 0.56722 0.66577 1.00000
  Se2 Se 0.56722 0.43278 0.33423 1.00000
  O1 O 0.80195 0.19805 0.91913 1.00000
  O2 O 0.19805 0.80195 0.08087 1.00000
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