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Ce(ErV4)2

Alexandria ALEX

Alex-ID: agm046743196 · Space group: C2/m (#12)

Basic Information

Formula
Ce(ErV4)2
Alex-ID
agm046743196
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.74
ų
Cell a
8.4769
Å
Cell b
8.4769
Å
Cell c
5.1086
Å
α angle
88.65
°
β angle
88.65
°
γ angle
30.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ErV4)2
Ce
1.00 · 9.1%
Er
2.00 · 18.2%
V
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3499
eV/atom
Formation energy
0.3499
eV/atom
Corrected total energy
-84.1596
eV
Raw total energy
-84.1596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.9392
Total magnetisation
-1.7459
μB

Additional Information

Prototype ID

AB2C8_453_spg12

Decomposition

Ce Er V

Computed at

2024-10-23 02:59:46.048767

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: agm046743196).

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 agm046743196
data_agm046743196
_cell_length_a     8.47693
_cell_length_b     8.47693
_cell_length_c     5.10861
_cell_angle_alpha  88.64727
_cell_angle_beta   88.64727
_cell_angle_gamma  30.95000
_cell_volume       188.73694
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.23762 0.23762 0.29418 1.00000
  Er2 Er 0.76238 0.76238 0.70582 1.00000
  V1 V 0.58212 0.58212 0.55291 1.00000
  V2 V 0.35408 0.35408 0.87929 1.00000
  V3 V 0.12393 0.12393 0.82254 1.00000
  V4 V 0.04798 0.04798 0.30686 1.00000
  V5 V 0.87607 0.87607 0.17746 1.00000
  V6 V 0.64592 0.64592 0.12071 1.00000
  V7 V 0.41788 0.41788 0.44709 1.00000
  V8 V 0.95202 0.95202 0.69314 1.00000
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