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Yb2MgSe4

Alexandria ALEX

Alex-ID: agm005234626 · Space group: I-42d (#122)

Basic Information

Formula
Yb2MgSe4
Alex-ID
agm005234626
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
327.23
ų
Cell a
7.5303
Å
Cell b
7.5303
Å
Cell c
7.5303
Å
α angle
111.75
°
β angle
111.75
°
γ angle
105.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2MgSe4
Yb
4.00 · 28.6%
Mg
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
-1.3542
eV/atom
Corrected total energy
-56.1771
eV
Raw total energy
-56.1771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
46.3728
Total magnetisation
1.1467
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

MgSe Se YbSe

Computed at

2023-05-11 17:59:49.960845

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: agm005234626).

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 agm005234626
data_agm005234626
_cell_length_a     7.53034
_cell_length_b     7.53034
_cell_length_c     7.53034
_cell_angle_alpha  111.75239
_cell_angle_beta   111.75239
_cell_angle_gamma  104.99932
_cell_volume       327.23083
_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 0.87500 0.74558 0.37058 1.00000
  Yb2 Yb 0.49558 0.12500 0.87058 1.00000
  Yb3 Yb 0.37500 0.50442 0.62942 1.00000
  Yb4 Yb 0.25442 0.62500 0.12942 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.51055 0.38508 0.27083 1.00000
  Se2 Se 0.76028 0.48945 0.87453 1.00000
  Se3 Se 0.11425 0.23972 0.72917 1.00000
  Se4 Se 0.61492 0.88575 0.12547 1.00000
  Se5 Se 0.23945 0.01028 0.37453 1.00000
  Se6 Se 0.98972 0.36425 0.22917 1.00000
  Se7 Se 0.63575 0.86492 0.62547 1.00000
  Se8 Se 0.13508 0.76055 0.77083 1.00000
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