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Yb3As2Rh7

Alexandria ALEX

Alex-ID: agm101690691 · Space group: R-3m (#166)

Basic Information

Formula
Yb3As2Rh7
Alex-ID
agm101690691
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.82
ų
Cell a
8.6701
Å
Cell b
8.6701
Å
Cell c
8.6701
Å
α angle
37.13
°
β angle
37.13
°
γ angle
37.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3As2Rh7
Yb
3.00 · 25.0%
As
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.6174
eV/atom
Corrected total energy
-72.7456
eV
Raw total energy
-72.7456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
52.9535
Total magnetisation
0.4214
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Yb3As5Rh6 Yb(As2Rh3)2 YbRh2

Computed at

2025-05-15 10:57:11

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: agm101690691).

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 agm101690691
data_agm101690691
_cell_length_a     8.67008
_cell_length_b     8.67008
_cell_length_c     8.67008
_cell_angle_alpha  37.12967
_cell_angle_beta   37.12967
_cell_angle_gamma  37.12967
_cell_volume       212.82116
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Yb2 Yb 0.85903 0.85903 0.85903 1.00000
  Yb3 Yb 0.14097 0.14097 0.14097 1.00000
  As1 As 0.66576 0.66576 0.66576 1.00000
  As2 As 0.33424 0.33424 0.33424 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.42163 0.42163 0.92331 1.00000
  Rh3 Rh 0.92331 0.42163 0.42163 1.00000
  Rh4 Rh 0.42163 0.92331 0.42163 1.00000
  Rh5 Rh 0.57837 0.57837 0.07669 1.00000
  Rh6 Rh 0.57837 0.07669 0.57837 1.00000
  Rh7 Rh 0.07669 0.57837 0.57837 1.00000
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