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Eu2MgSe4

Alexandria ALEX

Alex-ID: agm005283099 · Space group: I-42d (#122)

Basic Information

Formula
Eu2MgSe4
Alex-ID
agm005283099
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
349.54
ų
Cell a
7.7032
Å
Cell b
7.7032
Å
Cell c
7.7032
Å
α angle
112.25
°
β angle
112.25
°
γ angle
104.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2MgSe4
Eu
4.00 · 28.6%
Mg
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-1.3884
eV/atom
Corrected total energy
-91.6492
eV
Raw total energy
-91.6492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
26.6281
Total magnetisation
25.0902
μB

Additional Information

Prototype ID

AB2C4_627_spg122

Decomposition

Eu3Se4 MgSe Se

Computed at

2023-05-06 17:46:26.202861

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: agm005283099).

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 agm005283099
data_agm005283099
_cell_length_a     7.70321
_cell_length_b     7.70321
_cell_length_c     7.70321
_cell_angle_alpha  112.25266
_cell_angle_beta   112.25266
_cell_angle_gamma  104.04104
_cell_volume       349.53892
_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
  Eu1 Eu 0.87500 0.74536 0.37036 1.00000
  Eu2 Eu 0.49536 0.12500 0.87036 1.00000
  Eu3 Eu 0.37500 0.50464 0.62964 1.00000
  Eu4 Eu 0.25464 0.62500 0.12964 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.51025 0.38505 0.27656 1.00000
  Se2 Se 0.76631 0.48975 0.87480 1.00000
  Se3 Se 0.10849 0.23369 0.72344 1.00000
  Se4 Se 0.61495 0.89151 0.12520 1.00000
  Se5 Se 0.23975 0.01631 0.37480 1.00000
  Se6 Se 0.98369 0.35849 0.22344 1.00000
  Se7 Se 0.64151 0.86495 0.62520 1.00000
  Se8 Se 0.13505 0.76025 0.77656 1.00000
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