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Ba3Yb2In7

Alexandria ALEX

Alex-ID: agm101632574 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Yb2In7
Alex-ID
agm101632574
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
391.94
ų
Cell a
10.8397
Å
Cell b
10.8397
Å
Cell c
10.8397
Å
α angle
35.92
°
β angle
35.92
°
γ angle
35.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Yb2In7
Ba
3.00 · 25.0%
Yb
2.00 · 16.7%
In
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.3996
eV/atom
Corrected total energy
-33.0034
eV
Raw total energy
-33.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
31.8193
Total magnetisation
0.3812
μB

Additional Information

Prototype ID

A2B3C7_116_spg166

Decomposition

BaYbIn2 BaIn2 YbIn

Computed at

2025-05-16 13:38:15

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: agm101632574).

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 agm101632574
data_agm101632574
_cell_length_a     10.83968
_cell_length_b     10.83968
_cell_length_c     10.83968
_cell_angle_alpha  35.91637
_cell_angle_beta   35.91637
_cell_angle_gamma  35.91637
_cell_volume       391.94079
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.86099 0.86099 0.86099 1.00000
  Ba3 Ba 0.13901 0.13901 0.13901 1.00000
  Yb1 Yb 0.66812 0.66812 0.66812 1.00000
  Yb2 Yb 0.33188 0.33188 0.33188 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.41435 0.41435 0.91621 1.00000
  In3 In 0.91621 0.41435 0.41435 1.00000
  In4 In 0.41435 0.91621 0.41435 1.00000
  In5 In 0.58565 0.58565 0.08379 1.00000
  In6 In 0.58565 0.08379 0.58565 1.00000
  In7 In 0.08379 0.58565 0.58565 1.00000
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