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Er4Sb2Se

Alexandria ALEX

Alex-ID: agm003447342 · Space group: P2_1/m (#11)

Basic Information

Formula
Er4Sb2Se
Alex-ID
agm003447342
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
396.76
ų
Cell a
7.5452
Å
Cell b
6.5109
Å
Cell c
8.9920
Å
α angle
90.00
°
β angle
116.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Sb2Se
Er
8.00 · 57.1%
Sb
4.00 · 28.6%
Se
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-0.9492
eV/atom
Corrected total energy
-73.2629
eV
Raw total energy
-73.2629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
11.6103
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C4_1118_spg11

Decomposition

Er3Sb2Se Er5Sb3 ErSe

Computed at

2022-02-19 20:06:13.530368

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: agm003447342).

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 agm003447342
data_agm003447342
_cell_length_a     7.54521
_cell_length_b     6.51093
_cell_length_c     8.99197
_cell_angle_alpha  90.00000
_cell_angle_beta   116.08216
_cell_angle_gamma  90.00000
_cell_volume       396.75759
_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 0.48279 0.49708 0.27365 1.00000
  Er2 Er 0.18847 0.75000 0.85899 1.00000
  Er3 Er 0.81153 0.25000 0.14101 1.00000
  Er4 Er 0.48279 0.00292 0.27365 1.00000
  Er5 Er 0.93843 0.25000 0.58869 1.00000
  Er6 Er 0.51721 0.99708 0.72635 1.00000
  Er7 Er 0.51721 0.50292 0.72635 1.00000
  Er8 Er 0.06157 0.75000 0.41131 1.00000
  Sb1 Sb 0.65759 0.75000 0.06824 1.00000
  Sb2 Sb 0.34241 0.25000 0.93176 1.00000
  Sb3 Sb 0.22996 0.25000 0.42407 1.00000
  Sb4 Sb 0.77004 0.75000 0.57593 1.00000
  Se1 Se 0.14782 0.75000 0.14143 1.00000
  Se2 Se 0.85218 0.25000 0.85857 1.00000
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