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ErMgSe3

Alexandria ALEX

Alex-ID: agm005256006 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
ErMgSe3
Alex-ID
agm005256006
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
263.12
ų
Cell a
7.3673
Å
Cell b
7.3673
Å
Cell c
7.3673
Å
α angle
56.99
°
β angle
56.99
°
γ angle
56.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMgSe3
Er
2.00 · 20.0%
Mg
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
-1.2361
eV/atom
Corrected total energy
-45.6195
eV
Raw total energy
-45.6195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2031
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3_35_spg148

Decomposition

Er2Se3 MgSe Se

Computed at

2023-05-14 04:42:12.406848

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: agm005256006).

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 agm005256006
data_agm005256006
_cell_length_a     7.36726
_cell_length_b     7.36726
_cell_length_c     7.36726
_cell_angle_alpha  56.98920
_cell_angle_beta   56.98920
_cell_angle_gamma  56.98920
_cell_volume       263.12015
_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
  Er1 Er 0.34496 0.34496 0.34496 1.00000
  Er2 Er 0.65504 0.65504 0.65504 1.00000
  Mg1 Mg 0.15301 0.15301 0.15301 1.00000
  Mg2 Mg 0.84699 0.84699 0.84699 1.00000
  Se1 Se 0.93797 0.56441 0.24053 1.00000
  Se2 Se 0.06203 0.43559 0.75947 1.00000
  Se3 Se 0.56441 0.24053 0.93797 1.00000
  Se4 Se 0.43559 0.75947 0.06203 1.00000
  Se5 Se 0.24053 0.93797 0.56441 1.00000
  Se6 Se 0.75947 0.06203 0.43559 1.00000
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