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ErTmMgSe4

Alexandria ALEX

Alex-ID: agm066898637 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ErTmMgSe4
Alex-ID
agm066898637
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
390.36
ų
Cell a
8.2034
Å
Cell b
8.2034
Å
Cell c
8.2034
Å
α angle
119.98
°
β angle
120.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmMgSe4
Er
2.00 · 14.3%
Tm
2.00 · 14.3%
Mg
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.6956
eV/atom
Corrected total energy
-72.9208
eV
Raw total energy
-72.9208
eV

Electronic Structure

Indirect band gap
1.3819
eV
Direct band gap
1.3819
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Er2Se3 Tm2Se3 MgSe

Computed at

2025-01-18 12:51:23

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: agm066898637).

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 agm066898637
data_agm066898637
_cell_length_a     8.20342
_cell_length_b     8.20342
_cell_length_c     8.20342
_cell_angle_alpha  119.97985
_cell_angle_beta   120.02306
_cell_angle_gamma  89.99748
_cell_volume       390.35505
_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 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.62490 0.37490 0.25000 1.00000
  Mg2 Mg 0.37510 0.62510 0.75000 1.00000
  Se1 Se 0.75469 0.24356 0.98887 1.00000
  Se2 Se 0.24531 0.23418 0.48887 1.00000
  Se3 Se 0.75469 0.76582 0.51113 1.00000
  Se4 Se 0.24531 0.75644 0.01113 1.00000
  Se5 Se 0.75409 0.24425 0.50984 1.00000
  Se6 Se 0.23441 0.24425 0.99016 1.00000
  Se7 Se 0.76559 0.75575 0.00984 1.00000
  Se8 Se 0.24591 0.75575 0.49016 1.00000
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