Nd2Ge2O7
Alexandria ALEXAlex-ID: agm011815292 · Space group: P-1 (#2)
Basic Information
Formula
Nd2Ge2O7
Alex-ID
agm011815292
Elements
3
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
625.20
ų
Cell a
6.9472
Å
Cell b
7.0459
Å
Cell c
12.8461
Å
α angle
86.10
°
β angle
85.67
°
γ angle
87.78
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ge2O7
Nd
8.00 · 18.2%
Ge
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0209
eV/atom
Formation energy
-2.9662
eV/atom
Corrected total energy
-344.4622
eV
Raw total energy
-324.7981
eV
Electronic Structure
Indirect band gap
3.3474
eV
Direct band gap
3.3474
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0018
μB
Additional Information
Prototype ID
A2B2C7_56_spg2
Decomposition
Nd2Ge2O7
Computed at
2024-11-05 00:40:51.054665
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: agm011815292).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011815292
data_agm011815292
_cell_length_a 6.94715
_cell_length_b 7.04592
_cell_length_c 12.84607
_cell_angle_alpha 86.09730
_cell_angle_beta 85.67151
_cell_angle_gamma 87.78350
_cell_volume 625.19977
_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 0.96187 0.15975 0.85342 1.00000
Nd2 Nd 0.03813 0.84025 0.14658 1.00000
Nd3 Nd 0.31890 0.71945 0.87245 1.00000
Nd4 Nd 0.68110 0.28055 0.12755 1.00000
Nd5 Nd 0.62728 0.62362 0.36964 1.00000
Nd6 Nd 0.37272 0.37638 0.63036 1.00000
Nd7 Nd 0.72607 0.82721 0.63760 1.00000
Nd8 Nd 0.27393 0.17279 0.36240 1.00000
Ge1 Ge 0.20275 0.89787 0.61860 1.00000
Ge2 Ge 0.79725 0.10213 0.38140 1.00000
Ge3 Ge 0.84502 0.31640 0.58991 1.00000
Ge4 Ge 0.15498 0.68360 0.41009 1.00000
Ge5 Ge 0.83835 0.67522 0.90284 1.00000
Ge6 Ge 0.16165 0.32478 0.09716 1.00000
Ge7 Ge 0.55550 0.74819 0.10766 1.00000
Ge8 Ge 0.44450 0.25181 0.89234 1.00000
O1 O 0.01530 0.92707 0.71698 1.00000
O2 O 0.98470 0.07293 0.28302 1.00000
O3 O 0.38109 0.73869 0.66820 1.00000
O4 O 0.61891 0.26131 0.33180 1.00000
O5 O 0.69152 0.90621 0.45025 1.00000
O6 O 0.30848 0.09379 0.54975 1.00000
O7 O 0.05792 0.77282 0.53357 1.00000
O8 O 0.94208 0.22718 0.46643 1.00000
O9 O 0.69116 0.51827 0.55408 1.00000
O10 O 0.30884 0.48173 0.44592 1.00000
O11 O 0.66893 0.15907 0.64817 1.00000
O12 O 0.33107 0.84093 0.35183 1.00000
O13 O 0.96958 0.64861 0.33108 1.00000
O14 O 0.03042 0.35139 0.66892 1.00000
O15 O 0.99591 0.84012 0.94760 1.00000
O16 O 0.00409 0.15988 0.05240 1.00000
O17 O 0.34306 0.82119 0.05029 1.00000
O18 O 0.65694 0.17881 0.94971 1.00000
O19 O 0.46596 0.43678 0.79361 1.00000
O20 O 0.53404 0.56322 0.20639 1.00000
O21 O 0.30075 0.08091 0.84508 1.00000
O22 O 0.69925 0.91909 0.15492 1.00000
O23 O 0.32219 0.40702 0.98735 1.00000
O24 O 0.67781 0.59298 0.01265 1.00000
O25 O 0.00079 0.50563 0.13747 1.00000
O26 O 0.99921 0.49437 0.86253 1.00000
O27 O 0.33348 0.21419 0.17884 1.00000
O28 O 0.66652 0.78581 0.82116 1.00000
