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KEr3V3ZnO12

Alexandria ALEX

Alex-ID: agm010477337 · Space group: P1 (#1)

Basic Information

Formula
KEr3V3ZnO12
Alex-ID
agm010477337
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.03
ų
Cell a
5.3345
Å
Cell b
5.6170
Å
Cell c
7.7115
Å
α angle
89.93
°
β angle
90.12
°
γ angle
91.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEr3V3ZnO12
K
1.00 · 5.0%
Er
3.00 · 15.0%
V
3.00 · 15.0%
Zn
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-2.9454
eV/atom
Corrected total energy
-161.8319
eV
Raw total energy
-148.3585
eV

Electronic Structure

Indirect band gap
1.4232
eV
Direct band gap
1.4774
eV
DOS at Fermi level
-0.0004
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

K3ErV2O8 ErVO3 ErVO4 Er2O3 ZnO

Computed at

2024-07-11 17:34:56.568355

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: agm010477337).

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 agm010477337
data_agm010477337
_cell_length_a     5.33450
_cell_length_b     5.61701
_cell_length_c     7.71150
_cell_angle_alpha  89.92777
_cell_angle_beta   90.12371
_cell_angle_gamma  91.00115
_cell_volume       231.03109
_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
  K1 K 0.49080 0.45986 0.24437 1.00000
  Er1 Er 0.01695 0.94089 0.24031 1.00000
  Er2 Er 0.52297 0.57416 0.75553 1.00000
  Er3 Er 0.98467 0.06294 0.75787 1.00000
  V1 V 0.49217 0.99739 0.49754 1.00000
  V2 V 0.99897 0.49163 0.49997 1.00000
  V3 V 0.49381 0.00665 0.00009 1.00000
  Zn1 Zn 0.00323 0.49666 0.00173 1.00000
  O1 O 0.61256 0.01298 0.25345 1.00000
  O2 O 0.95318 0.54469 0.27175 1.00000
  O3 O 0.39163 0.97025 0.74665 1.00000
  O4 O 0.11691 0.45980 0.73289 1.00000
  O5 O 0.79043 0.80341 0.94363 1.00000
  O6 O 0.69952 0.28942 0.56395 1.00000
  O7 O 0.17740 0.17955 0.45273 1.00000
  O8 O 0.30221 0.73446 0.03063 1.00000
  O9 O 0.17280 0.17664 0.03731 1.00000
  O10 O 0.30407 0.72528 0.47045 1.00000
  O11 O 0.79529 0.78963 0.56811 1.00000
  O12 O 0.68041 0.28372 0.93104 1.00000
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