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Y4GeO10

Alexandria ALEX

Alex-ID: agm005251095 · Space group: P1 (#1)

Basic Information

Formula
Y4GeO10
Alex-ID
agm005251095
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.12
ų
Cell a
5.7314
Å
Cell b
6.5486
Å
Cell c
6.8884
Å
α angle
93.39
°
β angle
109.66
°
γ angle
111.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4GeO10
Y
4.00 · 26.7%
Ge
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2510
eV/atom
Formation energy
-2.9244
eV/atom
Corrected total energy
-123.9178
eV
Raw total energy
-116.8949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0657
eV
DOS at Fermi level
6.3324
Total magnetisation
4.0596
μB

Additional Information

Prototype ID

AB4C10_47_spg1

Decomposition

YO5 Y2Ge2O7 YO2

Computed at

2023-05-07 00:07:59.092045

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: agm005251095).

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 agm005251095
data_agm005251095
_cell_length_a     5.73145
_cell_length_b     6.54863
_cell_length_c     6.88840
_cell_angle_alpha  93.38552
_cell_angle_beta   109.65688
_cell_angle_gamma  111.21292
_cell_volume       222.11503
_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 0.84556 0.72143 0.84005 1.00000
  Y2 Y 0.13699 0.27035 0.15372 1.00000
  Y3 Y 0.54511 0.95246 0.25101 1.00000
  Y4 Y 0.44862 0.06453 0.73391 1.00000
  Ge1 Ge 0.10749 0.44095 0.64835 1.00000
  O1 O 0.93473 0.26993 0.39446 1.00000
  O2 O 0.11507 0.71273 0.65213 1.00000
  O3 O 0.73111 0.96575 0.00483 1.00000
  O4 O 0.25349 0.04430 0.98034 1.00000
  O5 O 0.52537 0.60299 0.28759 1.00000
  O6 O 0.42627 0.42643 0.76645 1.00000
  O7 O 0.64675 0.86869 0.58044 1.00000
  O8 O 0.34842 0.12053 0.40234 1.00000
  O9 O 0.12077 0.62261 0.13436 1.00000
  O10 O 0.90995 0.35121 0.81112 1.00000
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