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Er(VFe5)2

Alexandria ALEX

Alex-ID: agm005247705 · Space group: Immm (#71)

Basic Information

Formula
Er(VFe5)2
Alex-ID
agm005247705
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.30
ų
Cell a
6.4050
Å
Cell b
6.4050
Å
Cell c
6.4050
Å
α angle
137.17
°
β angle
98.13
°
γ angle
97.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(VFe5)2
Er
1.00 · 7.7%
V
2.00 · 15.4%
Fe
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.0786
eV/atom
Corrected total energy
-108.4486
eV
Raw total energy
-108.4486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
11.8047
Total magnetisation
16.6863
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

V3Fe13 ErFe3 VFe3

Computed at

2023-05-06 14:48:23.492592

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: agm005247705).

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 agm005247705
data_agm005247705
_cell_length_a     6.40502
_cell_length_b     6.40502
_cell_length_c     6.40502
_cell_angle_alpha  137.16560
_cell_angle_beta   98.12623
_cell_angle_gamma  97.19945
_cell_volume       166.30316
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.35856 0.35856 0.00000 1.00000
  V2 V 0.64144 0.64144 0.00000 1.00000
  Fe1 Fe 0.77640 0.50000 0.27640 1.00000
  Fe2 Fe 0.22360 0.50000 0.72360 1.00000
  Fe3 Fe 0.77347 0.27347 0.50000 1.00000
  Fe4 Fe 0.22653 0.72653 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000
  Fe7 Fe 0.50000 0.00000 0.00000 1.00000
  Fe8 Fe 0.50000 0.50000 0.50000 1.00000
  Fe9 Fe 0.35840 0.00000 0.35840 1.00000
  Fe10 Fe 0.64160 0.00000 0.64160 1.00000
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