Navigation

HEAS Data Platform · Materials Science Database

ErTm3Se4

Alexandria ALEX

Alex-ID: agm017409199 · Space group: Pmmm (#47)

Basic Information

Formula
ErTm3Se4
Alex-ID
agm017409199
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
183.81
ų
Cell a
4.0126
Å
Cell b
5.6654
Å
Cell c
8.0854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3Se4
Er
1.00 · 12.5%
Tm
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.6599
eV/atom
Corrected total energy
-45.2190
eV
Raw total energy
-45.2190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
3.8463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

ErTmSe2 TmSe

Computed at

2025-01-07 00:04:39

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: agm017409199).

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 agm017409199
data_agm017409199
_cell_length_a     4.01263
_cell_length_b     5.66545
_cell_length_c     8.08538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.80741
_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 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.74945 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.25055 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.24850 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  Se4 Se 0.00000 0.00000 0.75150 1.00000
Get direct link