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Er2V3Ir4

Alexandria ALEX

Alex-ID: agm012388239 · Space group: P-3m1 (#164)

Basic Information

Formula
Er2V3Ir4
Alex-ID
agm012388239
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
164.68
ų
Cell a
4.1448
Å
Cell b
4.1448
Å
Cell c
11.0685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2V3Ir4
Er
2.00 · 22.2%
V
3.00 · 33.3%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3658
eV/atom
Formation energy
-0.3624
eV/atom
Corrected total energy
-75.1871
eV
Raw total energy
-75.1871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0703
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

Er2VIr3 V3Ir VIr

Computed at

2024-07-14 06:07:17.101267

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: agm012388239).

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 agm012388239
data_agm012388239
_cell_length_a     4.14484
_cell_length_b     4.14484
_cell_length_c     11.06847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.67747
_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 0.33333 0.66667 0.27637 1.00000
  Er2 Er 0.66667 0.33333 0.72363 1.00000
  V1 V 0.33333 0.66667 0.94621 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.66667 0.33333 0.05379 1.00000
  Ir1 Ir 0.66667 0.33333 0.43855 1.00000
  Ir2 Ir 0.00000 0.00000 0.88315 1.00000
  Ir3 Ir 0.00000 0.00000 0.11685 1.00000
  Ir4 Ir 0.33333 0.66667 0.56145 1.00000
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