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YbMgSe3

Alexandria ALEX

Alex-ID: agm005261983 · Space group: C2/m (#12)

Basic Information

Formula
YbMgSe3
Alex-ID
agm005261983
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.31
ų
Cell a
7.6204
Å
Cell b
7.6204
Å
Cell c
5.5301
Å
α angle
84.35
°
β angle
84.35
°
γ angle
122.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbMgSe3
Yb
2.00 · 20.0%
Mg
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-1.0841
eV/atom
Corrected total energy
-38.0261
eV
Raw total energy
-38.0261
eV

Electronic Structure

Indirect band gap
0.1320
eV
Direct band gap
0.1380
eV
DOS at Fermi level
35.5137
Total magnetisation
0.4308
μB

Additional Information

Prototype ID

ABC3_9679_spg12

Decomposition

MgSe Se YbSe

Computed at

2023-05-08 06:48:31.055814

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: agm005261983).

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 agm005261983
data_agm005261983
_cell_length_a     7.62039
_cell_length_b     7.62039
_cell_length_c     5.53013
_cell_angle_alpha  84.35194
_cell_angle_beta   84.35194
_cell_angle_gamma  122.75455
_cell_volume       264.31281
_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
  Yb1 Yb 0.84059 0.84059 0.30044 1.00000
  Yb2 Yb 0.15941 0.15941 0.69956 1.00000
  Mg1 Mg 0.66513 0.33487 0.00000 1.00000
  Mg2 Mg 0.33487 0.66513 0.00000 1.00000
  Se1 Se 0.56178 0.98010 0.29635 1.00000
  Se2 Se 0.43822 0.01990 0.70365 1.00000
  Se3 Se 0.01990 0.43822 0.70365 1.00000
  Se4 Se 0.98010 0.56178 0.29635 1.00000
  Se5 Se 0.74049 0.74049 0.83177 1.00000
  Se6 Se 0.25951 0.25951 0.16823 1.00000
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