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Ho2MgSe3

Alexandria ALEX

Alex-ID: agm034143494 · Space group: Immm (#71)

Basic Information

Formula
Ho2MgSe3
Alex-ID
agm034143494
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.31
ų
Cell a
7.0642
Å
Cell b
7.0642
Å
Cell c
7.0642
Å
α angle
147.77
°
β angle
132.58
°
γ angle
58.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2MgSe3
Ho
2.00 · 33.3%
Mg
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-1.5023
eV/atom
Corrected total energy
-30.2374
eV
Raw total energy
-30.2374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
2.6460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_900_spg71

Decomposition

Ho5Se6 MgSe Mg

Computed at

2025-04-14 03:26:30

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: agm034143494).

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 agm034143494
data_agm034143494
_cell_length_a     7.06423
_cell_length_b     7.06423
_cell_length_c     7.06423
_cell_angle_alpha  147.77182
_cell_angle_beta   132.58350
_cell_angle_gamma  58.49352
_cell_volume       137.30504
_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 0.32892 0.32892 0.00000 1.00000
  Ho2 Ho 0.67108 0.67108 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.84575 0.34575 0.50000 1.00000
  Se2 Se 0.15425 0.65425 0.50000 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
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