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Er3VCo2

Alexandria ALEX

Alex-ID: agm012115367 · Space group: Cmmm (#65)

Basic Information

Formula
Er3VCo2
Alex-ID
agm012115367
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
232.39
ų
Cell a
7.5607
Å
Cell b
7.5607
Å
Cell c
6.7591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3VCo2
Er
6.00 · 50.0%
V
2.00 · 16.7%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2394
eV/atom
Formation energy
0.0324
eV/atom
Corrected total energy
-73.7211
eV
Raw total energy
-73.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
6.9916
Total magnetisation
8.0480
μB

Additional Information

Prototype ID

AB2C3_5139_spg12

Decomposition

Er5Co2 V3Co ErCo

Computed at

2024-06-28 04:50:41.423668

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: agm012115367).

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 agm012115367
data_agm012115367
_cell_length_a     7.56067
_cell_length_b     7.56067
_cell_length_c     6.75913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.02619
_cell_volume       232.38658
_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 0.83657 0.16343 0.26079 1.00000
  Er2 Er 0.50000 0.50000 0.74201 1.00000
  Er3 Er 0.16343 0.83657 0.73921 1.00000
  Er4 Er 0.83657 0.16343 0.73921 1.00000
  Er5 Er 0.16343 0.83657 0.26079 1.00000
  Er6 Er 0.50000 0.50000 0.25799 1.00000
  V1 V 0.33437 0.66563 0.00000 1.00000
  V2 V 0.66563 0.33437 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.33541 0.66459 0.50000 1.00000
  Co4 Co 0.66459 0.33541 0.50000 1.00000
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