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NdYGe2O7

Alexandria ALEX

Alex-ID: agm021836636 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NdYGe2O7
Alex-ID
agm021836636
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
164.87
ų
Cell a
5.9041
Å
Cell b
5.9041
Å
Cell c
4.9948
Å
α angle
82.96
°
β angle
97.04
°
γ angle
75.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYGe2O7
Nd
1.00 · 9.1%
Y
1.00 · 9.1%
Ge
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-3.0130
eV/atom
Corrected total energy
-88.3209
eV
Raw total energy
-83.4048
eV

Electronic Structure

Indirect band gap
3.8011
eV
Direct band gap
3.8011
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_0_spg5

Decomposition

Y2Ge2O7 Nd2Ge2O7

Computed at

2024-12-20 04:35:31

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: agm021836636).

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 agm021836636
data_agm021836636
_cell_length_a     5.90406
_cell_length_b     5.90406
_cell_length_c     4.99475
_cell_angle_alpha  82.96490
_cell_angle_beta   97.03510
_cell_angle_gamma  75.15779
_cell_volume       164.86878
_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
  Nd1 Nd 0.29791 0.29791 0.50000 1.00000
  Y1 Y 0.69036 0.69036 0.50000 1.00000
  Ge1 Ge 0.22636 0.78087 0.91278 1.00000
  Ge2 Ge 0.78087 0.22636 0.08722 1.00000
  O1 O 0.40917 0.90069 0.71320 1.00000
  O2 O 0.90069 0.40917 0.28680 1.00000
  O3 O 0.06647 0.62437 0.71936 1.00000
  O4 O 0.62437 0.06647 0.28064 1.00000
  O5 O 0.05029 0.05029 0.00000 1.00000
  O6 O 0.60795 0.38682 0.77657 1.00000
  O7 O 0.38682 0.60795 0.22343 1.00000
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