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Y6GeAs5

Alexandria ALEX

Alex-ID: agm006136997 · Space group: C2/m (#12)

Basic Information

Formula
Y6GeAs5
Alex-ID
agm006136997
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.83
ų
Cell a
7.1479
Å
Cell b
7.1527
Å
Cell c
7.1593
Å
α angle
60.03
°
β angle
80.38
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6GeAs5
Y
6.00 · 50.0%
Ge
1.00 · 8.3%
As
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-1.4006
eV/atom
Corrected total energy
-83.4511
eV
Raw total energy
-83.4511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

YGe YAs

Computed at

2023-08-27 08:48:28.905315

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: agm006136997).

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 agm006136997
data_agm006136997
_cell_length_a     7.14786
_cell_length_b     7.15273
_cell_length_c     7.15935
_cell_angle_alpha  60.03057
_cell_angle_beta   80.38195
_cell_angle_gamma  70.45982
_cell_volume       298.83027
_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
  Y1 Y 0.74992 0.08313 0.33544 1.00000
  Y2 Y 0.25008 0.58143 0.33544 1.00000
  Y3 Y 0.25078 0.25164 0.00000 1.00000
  Y4 Y 0.74922 0.74836 1.00000 1.00000
  Y5 Y 0.74992 0.41857 0.66456 1.00000
  Y6 Y 0.25008 0.91687 0.66456 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.16701 0.66597 1.00000
  As2 As 0.00000 0.33350 0.33301 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  As4 As 1.00000 0.66650 0.66699 1.00000
  As5 As 0.50000 0.83299 0.33403 1.00000
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