Navigation

HEAS Data Platform · Materials Science Database

Er5InSe4

Alexandria ALEX

Alex-ID: agm006126972 · Space group: I4/m (#87)

Basic Information

Formula
Er5InSe4
Alex-ID
agm006126972
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
246.16
ų
Cell a
5.8079
Å
Cell b
7.1286
Å
Cell c
7.1286
Å
α angle
80.45
°
β angle
65.96
°
γ angle
65.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5InSe4
Er
5.00 · 50.0%
In
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.4347
eV/atom
Corrected total energy
-53.8934
eV
Raw total energy
-53.8934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3634
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Er5Se6 Er10In6Se ErSe

Computed at

2023-10-18 02:21:02

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: agm006126972).

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 agm006126972
data_agm006126972
_cell_length_a     5.80790
_cell_length_b     7.12858
_cell_length_c     7.12858
_cell_angle_alpha  80.44771
_cell_angle_beta   65.96047
_cell_angle_gamma  65.96048
_cell_volume       246.16072
_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 0.90083 0.40389 0.79635 1.00000
  Er2 Er 0.30472 0.79635 0.59611 1.00000
  Er3 Er 0.69718 0.20365 0.40389 1.00000
  Er4 Er 0.10107 0.59611 0.20365 1.00000
  Er5 Er 0.50136 0.00000 0.00000 1.00000
  In1 In 0.00136 0.00000 0.00000 1.00000
  Se1 Se 0.40045 0.40185 0.79914 1.00000
  Se2 Se 0.80230 0.79914 0.59815 1.00000
  Se3 Se 0.19959 0.20086 0.40185 1.00000
  Se4 Se 0.60144 0.59815 0.20086 1.00000
Get direct link