Navigation

HEAS Data Platform · Materials Science Database

Yb2MnSe4

Alexandria ALEX

Alex-ID: agm005257607 · Space group: Fd-3m (#227)

Basic Information

Formula
Yb2MnSe4
Alex-ID
agm005257607
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
377.41
ų
Cell a
8.1117
Å
Cell b
8.1117
Å
Cell c
8.1117
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2MnSe4
Yb
4.00 · 28.6%
Mn
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-1.1929
eV/atom
Corrected total energy
-69.0681
eV
Raw total energy
-69.0681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.5610
Total magnetisation
5.8848
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

MnSe2 YbSe

Computed at

2023-05-06 17:46:59.669910

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: agm005257607).

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 agm005257607
data_agm005257607
_cell_length_a     8.11166
_cell_length_b     8.11166
_cell_length_c     8.11166
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       377.41077
_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 0.62500 0.62500 0.62500 1.00000
  Yb2 Yb 0.12500 0.62500 0.62500 1.00000
  Yb3 Yb 0.62500 0.62500 0.12500 1.00000
  Yb4 Yb 0.62500 0.12500 0.62500 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.25000 0.25000 0.25000 1.00000
  Se1 Se 0.37405 0.87786 0.37405 1.00000
  Se2 Se 0.87595 0.87595 0.87595 1.00000
  Se3 Se 0.87595 0.37214 0.87595 1.00000
  Se4 Se 0.87786 0.37405 0.37405 1.00000
  Se5 Se 0.37405 0.37405 0.37405 1.00000
  Se6 Se 0.87595 0.87595 0.37214 1.00000
  Se7 Se 0.37214 0.87595 0.87595 1.00000
  Se8 Se 0.37405 0.37405 0.87786 1.00000
Get direct link