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Er6Sb2As

Alexandria ALEX

Alex-ID: agm003495166 · Space group: P2_1/c (#14)

Basic Information

Formula
Er6Sb2As
Alex-ID
agm003495166
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
502.51
ų
Cell a
6.3560
Å
Cell b
8.0130
Å
Cell c
9.8697
Å
α angle
90.00
°
β angle
91.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Sb2As
Er
12.00 · 66.7%
Sb
4.00 · 22.2%
As
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-0.7792
eV/atom
Corrected total energy
-94.5684
eV
Raw total energy
-94.5684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7412
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Er5Sb3 Er ErAs

Computed at

2022-02-23 11:18:01.846290

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: agm003495166).

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 agm003495166
data_agm003495166
_cell_length_a     6.35599
_cell_length_b     8.01296
_cell_length_c     9.86968
_cell_angle_alpha  90.00000
_cell_angle_beta   91.43004
_cell_angle_gamma  90.00000
_cell_volume       502.50882
_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 0.87293 0.97118 0.22893 1.00000
  Er2 Er 0.86557 0.67402 0.55112 1.00000
  Er3 Er 0.86357 0.68636 0.94967 1.00000
  Er4 Er 0.63643 0.18636 0.55033 1.00000
  Er5 Er 0.63443 0.17402 0.94888 1.00000
  Er6 Er 0.62707 0.47118 0.27107 1.00000
  Er7 Er 0.12707 0.02882 0.77107 1.00000
  Er8 Er 0.13443 0.32598 0.44888 1.00000
  Er9 Er 0.13643 0.31364 0.05033 1.00000
  Er10 Er 0.36357 0.81364 0.44967 1.00000
  Er11 Er 0.36557 0.82598 0.05112 1.00000
  Er12 Er 0.37293 0.52882 0.72893 1.00000
  Sb1 Sb 0.91977 0.38207 0.75348 1.00000
  Sb2 Sb 0.58023 0.88207 0.74652 1.00000
  Sb3 Sb 0.41977 0.11793 0.25348 1.00000
  Sb4 Sb 0.08023 0.61793 0.24652 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
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