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YbMgSe3

Alexandria ALEX

Alex-ID: agm005276769 · Space group: R-3 (#148)

Basic Information

Formula
YbMgSe3
Alex-ID
agm005276769
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
263.31
ų
Cell a
7.3633
Å
Cell b
7.3633
Å
Cell c
7.3633
Å
α angle
57.08
°
β angle
57.08
°
γ angle
57.08
°

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
0.2675
eV/atom
Formation energy
-1.0443
eV/atom
Corrected total energy
-37.6272
eV
Raw total energy
-37.6272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.1676
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

MgSe Se YbSe

Computed at

2023-05-14 05:19:54.445164

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: agm005276769).

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 agm005276769
data_agm005276769
_cell_length_a     7.36330
_cell_length_b     7.36330
_cell_length_c     7.36330
_cell_angle_alpha  57.08180
_cell_angle_beta   57.08180
_cell_angle_gamma  57.08180
_cell_volume       263.30698
_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 0.34468 0.34468 0.34468 1.00000
  Yb2 Yb 0.65532 0.65532 0.65532 1.00000
  Mg1 Mg 0.15338 0.15338 0.15338 1.00000
  Mg2 Mg 0.84662 0.84662 0.84662 1.00000
  Se1 Se 0.93582 0.56222 0.23979 1.00000
  Se2 Se 0.06418 0.43778 0.76021 1.00000
  Se3 Se 0.56222 0.23979 0.93582 1.00000
  Se4 Se 0.43778 0.76021 0.06418 1.00000
  Se5 Se 0.23979 0.93582 0.56222 1.00000
  Se6 Se 0.76021 0.06418 0.43778 1.00000
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