Navigation

HEAS Data Platform · Materials Science Database

Er2HSe2

Alexandria ALEX

Alex-ID: agm006493085 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Er2HSe2
Alex-ID
agm006493085
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
206.18
ų
Cell a
7.2727
Å
Cell b
7.2727
Å
Cell c
7.6984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2HSe2
Er
4.00 · 40.0%
H
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-1.4490
eV/atom
Corrected total energy
-53.1833
eV
Raw total energy
-53.1833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1468
eV
DOS at Fermi level
3.8107
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_1249_spg8

Decomposition

Er5Se6 ErHSe Er2H2Se

Computed at

2024-03-02 10:10:41.049738

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: agm006493085).

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 agm006493085
data_agm006493085
_cell_length_a     7.27265
_cell_length_b     7.27265
_cell_length_c     7.69838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.57896
_cell_volume       206.17513
_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 0.43760 0.56240 0.45337 1.00000
  Er2 Er 0.84736 0.15264 0.03659 1.00000
  Er3 Er 0.15264 0.84736 0.53659 1.00000
  Er4 Er 0.56240 0.43760 0.95337 1.00000
  H1 H 0.41392 0.58608 0.02468 1.00000
  H2 H 0.58608 0.41392 0.52468 1.00000
  Se1 Se 0.96715 0.03285 0.72915 1.00000
  Se2 Se 0.78577 0.21423 0.39057 1.00000
  Se3 Se 0.21423 0.78577 0.89057 1.00000
  Se4 Se 0.03285 0.96715 0.22915 1.00000
Get direct link