Navigation

HEAS Data Platform · Materials Science Database

ErVI6

Alexandria ALEX

Alex-ID: agm071301899 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
ErVI6
Alex-ID
agm071301899
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,695.20
ų
Cell a
11.9236
Å
Cell b
11.9236
Å
Cell c
11.9236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErVI6
Er
4.00 · 12.5%
V
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.8941
eV/atom
Corrected total energy
-120.5415
eV
Raw total energy
-120.5415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.6991
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

VI3 ErI3

Computed at

2024-08-07 09:15:45.857189

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: agm071301899).

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 agm071301899
data_agm071301899
_cell_length_a     11.92359
_cell_length_b     11.92359
_cell_length_c     11.92359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1695.19962
_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 0.62500 0.62500 0.62500 1.00000
  Er2 Er 0.87500 0.37500 0.12500 1.00000
  Er3 Er 0.37500 0.12500 0.87500 1.00000
  Er4 Er 0.12500 0.87500 0.37500 1.00000
  V1 V 0.12500 0.12500 0.12500 1.00000
  V2 V 0.37500 0.87500 0.62500 1.00000
  V3 V 0.87500 0.62500 0.37500 1.00000
  V4 V 0.62500 0.37500 0.87500 1.00000
  I1 I 0.62693 0.14050 0.87549 1.00000
  I2 I 0.87307 0.85950 0.37549 1.00000
  I3 I 0.37307 0.64050 0.62451 1.00000
  I4 I 0.12693 0.35950 0.12451 1.00000
  I5 I 0.87549 0.62693 0.14050 1.00000
  I6 I 0.37549 0.87307 0.85950 1.00000
  I7 I 0.62451 0.37307 0.64050 1.00000
  I8 I 0.12451 0.12693 0.35950 1.00000
  I9 I 0.14050 0.87549 0.62693 1.00000
  I10 I 0.85950 0.37549 0.87307 1.00000
  I11 I 0.64050 0.62451 0.37307 1.00000
  I12 I 0.35950 0.12451 0.12693 1.00000
  I13 I 0.39050 0.37693 0.87451 1.00000
  I14 I 0.10950 0.62307 0.37451 1.00000
  I15 I 0.89050 0.12307 0.12549 1.00000
  I16 I 0.60950 0.87693 0.62549 1.00000
  I17 I 0.87693 0.62549 0.60950 1.00000
  I18 I 0.12307 0.12549 0.89050 1.00000
  I19 I 0.62307 0.37451 0.10950 1.00000
  I20 I 0.37693 0.87451 0.39050 1.00000
  I21 I 0.12549 0.89050 0.12307 1.00000
  I22 I 0.62549 0.60950 0.87693 1.00000
  I23 I 0.87451 0.39050 0.37693 1.00000
  I24 I 0.37451 0.10950 0.62307 1.00000
Get direct link