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Er(TmSe2)2

Alexandria ALEX

Alex-ID: agm014243750 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er(TmSe2)2
Alex-ID
agm014243750
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.87
ų
Cell a
6.9003
Å
Cell b
6.9003
Å
Cell c
4.0231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(TmSe2)2
Er
1.00 · 14.3%
Tm
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.8433
eV/atom
Corrected total energy
-40.3715
eV
Raw total energy
-40.3715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1716
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

Er3Se4 Tm3Se4

Computed at

2025-02-26 02:50:11

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: agm014243750).

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 agm014243750
data_agm014243750
_cell_length_a     6.90029
_cell_length_b     6.90029
_cell_length_c     4.02314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.29674
_cell_volume       181.87344
_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 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75155 0.75155 0.50000 1.00000
  Se2 Se 0.74284 0.25716 0.00000 1.00000
  Se3 Se 0.24845 0.24845 0.50000 1.00000
  Se4 Se 0.25716 0.74284 0.00000 1.00000
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