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ErV2HS5

Alexandria ALEX

Alex-ID: agm007125987 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ErV2HS5
Alex-ID
agm007125987
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
301.10
ų
Cell a
9.0028
Å
Cell b
9.0028
Å
Cell c
9.8428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErV2HS5
Er
2.00 · 11.1%
V
4.00 · 22.2%
H
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4259
eV/atom
Formation energy
-1.1296
eV/atom
Corrected total energy
-113.6862
eV
Raw total energy
-107.0516
eV

Electronic Structure

Indirect band gap
0.0530
eV
Direct band gap
0.0875
eV
DOS at Fermi level
6.1254
Total magnetisation
7.8241
μB

Additional Information

Prototype ID

ABC2D5_236_spg36

Decomposition

V2S3 H3S V5S8 Er2S3

Computed at

2024-06-24 12:06:52.353744

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: agm007125987).

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 agm007125987
data_agm007125987
_cell_length_a     9.00283
_cell_length_b     9.00283
_cell_length_c     9.84283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.82594
_cell_volume       301.09546
_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 0.69984 0.30016 0.51145 1.00000
  Er2 Er 0.30016 0.69984 0.01145 1.00000
  V1 V 0.61632 0.38368 0.20101 1.00000
  V2 V 0.43070 0.56930 0.30712 1.00000
  V3 V 0.38368 0.61632 0.70101 1.00000
  V4 V 0.56930 0.43070 0.80712 1.00000
  H1 H 0.98046 0.01954 0.05512 1.00000
  H2 H 0.01954 0.98046 0.55512 1.00000
  S1 S 0.14078 0.85922 0.00625 1.00000
  S2 S 0.84566 0.15434 0.19595 1.00000
  S3 S 0.00713 0.99287 0.18745 1.00000
  S4 S 0.19853 0.80147 0.29558 1.00000
  S5 S 0.55156 0.44844 0.41611 1.00000
  S6 S 0.85922 0.14078 0.50625 1.00000
  S7 S 0.15434 0.84566 0.69595 1.00000
  S8 S 0.99287 0.00713 0.68745 1.00000
  S9 S 0.80147 0.19853 0.79558 1.00000
  S10 S 0.44844 0.55156 0.91611 1.00000
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