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ErV2Ga2Rh7

Alexandria ALEX

Alex-ID: agm034275514 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ErV2Ga2Rh7
Alex-ID
agm034275514
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.81
ų
Cell a
4.0317
Å
Cell b
4.0317
Å
Cell c
11.2446
Å
α angle
79.68
°
β angle
100.32
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErV2Ga2Rh7
Er
1.00 · 8.3%
V
2.00 · 16.7%
Ga
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6188
eV/atom
Corrected total energy
-87.7440
eV
Raw total energy
-87.7440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.5669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_304_spg2

Decomposition

ErV2Ga2Rh7

Computed at

2025-01-16 19:56:37

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: agm034275514).

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 agm034275514
data_agm034275514
_cell_length_a     4.03170
_cell_length_b     4.03170
_cell_length_c     11.24462
_cell_angle_alpha  79.68027
_cell_angle_beta   100.31973
_cell_angle_gamma  90.00902
_cell_volume       176.81467
_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 0.50000 1.00000
  V1 V 0.16814 0.83186 0.83615 1.00000
  V2 V 0.83186 0.16814 0.16385 1.00000
  Ga1 Ga 0.32658 0.67342 0.15351 1.00000
  Ga2 Ga 0.67342 0.32658 0.84649 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.75000 0.75000 0.00000 1.00000
  Rh3 Rh 0.25000 0.25000 0.00000 1.00000
  Rh4 Rh 0.59756 0.90240 0.69498 1.00000
  Rh5 Rh 0.09760 0.40244 0.69498 1.00000
  Rh6 Rh 0.90240 0.59756 0.30502 1.00000
  Rh7 Rh 0.40244 0.09760 0.30502 1.00000
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