Ba2NaLa2Fe3Ge8HO27
Alexandria ALEXAlex-ID: agm006876216 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E3F8G27_0_spg1
LaFeGe2O7 BaO10 NaFe(GeO3)2 FeHO2 BaGe4O9 BaGeO3 La2Ge2O7
2025-01-04 10:08:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006876216).
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
@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…
# CIF generated by HEAS from Alexandria entry agm006876216
data_agm006876216
_cell_length_a 7.49593
_cell_length_b 7.49593
_cell_length_c 12.21377
_cell_angle_alpha 75.30960
_cell_angle_beta 104.69040
_cell_angle_gamma 94.84982
_cell_volume 641.99449
_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
Ba1 Ba 0.31222 0.77466 0.00005 1.00000
Ba2 Ba 0.77466 0.31222 0.99995 1.00000
Na1 Na 0.98977 0.98977 0.50000 1.00000
La1 La 0.48294 0.15996 0.45768 1.00000
La2 La 0.15996 0.48294 0.54232 1.00000
Fe1 Fe 0.35784 0.25601 0.13414 1.00000
Fe2 Fe 0.25601 0.35784 0.86586 1.00000
Fe3 Fe 0.67436 0.67436 0.50000 1.00000
Ge1 Ge 0.13292 0.89248 0.29040 1.00000
Ge2 Ge 0.89248 0.13292 0.70960 1.00000
Ge3 Ge 0.10299 0.47977 0.24042 1.00000
Ge4 Ge 0.47977 0.10299 0.75958 1.00000
Ge5 Ge 0.68371 0.93570 0.24157 1.00000
Ge6 Ge 0.93570 0.68371 0.75843 1.00000
Ge7 Ge 0.51579 0.70730 0.72401 1.00000
Ge8 Ge 0.70730 0.51579 0.27599 1.00000
H1 H 0.06687 0.06687 0.00000 1.00000
O1 O 0.55339 0.09887 0.12886 1.00000
O2 O 0.09887 0.55339 0.87114 1.00000
O3 O 0.29611 0.07098 0.26861 1.00000
O4 O 0.07098 0.29611 0.73139 1.00000
O5 O 0.16248 0.16248 0.00000 1.00000
O6 O 0.16194 0.72463 0.21450 1.00000
O7 O 0.72463 0.16194 0.78550 1.00000
O8 O 0.82635 0.55831 0.41032 1.00000
O9 O 0.55831 0.82635 0.58968 1.00000
O10 O 0.49277 0.49277 0.50000 1.00000
O11 O 0.91084 0.99497 0.21624 1.00000
O12 O 0.99497 0.91084 0.78376 1.00000
O13 O 0.60345 0.73035 0.19082 1.00000
O14 O 0.73035 0.60345 0.80918 1.00000
O15 O 0.43090 0.16522 0.87634 1.00000
O16 O 0.16522 0.43090 0.12366 1.00000
O17 O 0.46665 0.85388 0.80716 1.00000
O18 O 0.85388 0.46665 0.19284 1.00000
O19 O 0.16154 0.80747 0.43964 1.00000
O20 O 0.80747 0.16154 0.56036 1.00000
O21 O 0.42803 0.42803 0.00000 1.00000
O22 O 0.16660 0.34558 0.38293 1.00000
O23 O 0.34558 0.16660 0.61707 1.00000
O24 O 0.53209 0.34788 0.27440 1.00000
O25 O 0.34788 0.53209 0.72560 1.00000
O26 O 0.67747 0.91645 0.38690 1.00000
O27 O 0.91645 0.67747 0.61310 1.00000
