Nd(Ga11O17)2
Alexandria ALEXAlex-ID: agm008244239 · Space group: P-1 (#2)
Basic Information
Formula
Nd(Ga11O17)2
Alex-ID
agm008244239
Elements
3
Sites
57
Space group
P-1 (#2)
Crystal system
triclinic
Volume
707.29
ų
Cell a
5.9482
Å
Cell b
10.3113
Å
Cell c
11.9847
Å
α angle
97.86
°
β angle
103.60
°
γ angle
90.10
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd(Ga11O17)2
Nd
1.00 · 1.8%
Ga
22.00 · 38.6%
O
34.00 · 59.6%
Energy & Stability
Energy above hull
0.0445
eV/atom
Formation energy
-2.2879
eV/atom
Corrected total energy
-370.4040
eV
Raw total energy
-346.5261
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8526
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB22C34_2_spg2
Decomposition
GaO Nd3Ga5O12 Ga2O3
Computed at
2025-03-06 08:54:21
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: agm008244239).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008244239
data_agm008244239
_cell_length_a 5.94819
_cell_length_b 10.31132
_cell_length_c 11.98473
_cell_angle_alpha 97.86485
_cell_angle_beta 103.60411
_cell_angle_gamma 90.10028
_cell_volume 707.28518
_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 0.50000 0.50000 0.50000 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ga2 Ga 0.60447 0.70247 0.22606 1.00000
Ga3 Ga 0.85371 0.95106 0.22280 1.00000
Ga4 Ga 0.35479 0.95210 0.22180 1.00000
Ga5 Ga 0.50000 0.50000 0.00000 1.00000
Ga6 Ga 0.47782 0.82722 0.95296 1.00000
Ga7 Ga 0.33727 0.77908 0.65020 1.00000
Ga8 Ga 0.16497 0.72325 0.35296 1.00000
Ga9 Ga 0.10092 0.20166 0.21858 1.00000
Ga10 Ga 0.34170 0.44762 0.20740 1.00000
Ga11 Ga 0.85311 0.45109 0.22361 1.00000
Ga12 Ga 0.02284 0.67611 0.05402 1.00000
Ga13 Ga 0.97716 0.32389 0.94598 1.00000
Ga14 Ga 0.14689 0.54891 0.77639 1.00000
Ga15 Ga 0.65830 0.55238 0.79260 1.00000
Ga16 Ga 0.89908 0.79834 0.78142 1.00000
Ga17 Ga 0.83503 0.27675 0.64704 1.00000
Ga18 Ga 0.66273 0.22092 0.34980 1.00000
Ga19 Ga 0.52218 0.17278 0.04704 1.00000
Ga20 Ga 0.64521 0.04790 0.77820 1.00000
Ga21 Ga 0.39553 0.29753 0.77394 1.00000
Ga22 Ga 0.14629 0.04894 0.77720 1.00000
O1 O 0.86236 0.95217 0.70706 1.00000
O2 O 0.55746 0.85136 0.11919 1.00000
O3 O 0.45485 0.63976 0.89675 1.00000
O4 O 0.71477 0.90269 0.89470 1.00000
O5 O 0.18861 0.90532 0.89804 1.00000
O6 O 0.36850 0.45636 0.69384 1.00000
O7 O 0.62023 0.69205 0.69497 1.00000
O8 O 0.10512 0.70190 0.70246 1.00000
O9 O 0.35750 0.95617 0.69668 1.00000
O10 O 0.29799 0.69680 0.50139 1.00000
O11 O 0.15034 0.53738 0.30658 1.00000
O12 O 0.39284 0.79934 0.29890 1.00000
O13 O 0.88623 0.79960 0.30631 1.00000
O14 O 0.05051 0.35176 0.11233 1.00000
O15 O 0.31449 0.59314 0.10557 1.00000
O16 O 0.78412 0.59329 0.11189 1.00000
O17 O 0.04698 0.86008 0.10522 1.00000
O18 O 0.95302 0.13992 0.89478 1.00000
O19 O 0.21588 0.40671 0.88811 1.00000
O20 O 0.68551 0.40686 0.89443 1.00000
O21 O 0.94949 0.64824 0.88767 1.00000
O22 O 0.11377 0.20040 0.69369 1.00000
O23 O 0.84966 0.46262 0.69342 1.00000
O24 O 0.60716 0.20066 0.70110 1.00000
O25 O 0.70201 0.30320 0.49861 1.00000
O26 O 0.89488 0.29810 0.29754 1.00000
O27 O 0.64250 0.04383 0.30332 1.00000
O28 O 0.37977 0.30795 0.30503 1.00000
O29 O 0.63150 0.54364 0.30616 1.00000
O30 O 0.81139 0.09468 0.10196 1.00000
O31 O 0.28523 0.09731 0.10530 1.00000
O32 O 0.54515 0.36024 0.10325 1.00000
O33 O 0.44254 0.14864 0.88081 1.00000
O34 O 0.13764 0.04783 0.29294 1.00000
