TmNiBO4
Alexandria ALEXAlex-ID: agm005062003 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_9_spg74
TmBO3 NiO
2022-07-15 07:53:54.487312
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005062003).
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 agm005062003
data_agm005062003
_cell_length_a 5.68051
_cell_length_b 5.76292
_cell_length_c 5.76292
_cell_angle_alpha 62.99766
_cell_angle_beta 60.47191
_cell_angle_gamma 60.47191
_cell_volume 137.16587
_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
Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Tm2 Tm 0.00000 0.50000 0.50000 1.00000
Ni1 Ni 0.50000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
B1 B 0.61558 0.63442 0.13442 1.00000
B2 B 0.38442 0.36558 0.86558 1.00000
O1 O 0.72755 0.73581 0.80909 1.00000
O2 O 0.27245 0.69091 0.76419 1.00000
O3 O 0.72755 0.30909 0.23581 1.00000
O4 O 0.27245 0.26419 0.19091 1.00000
O5 O 0.28723 0.74395 0.24395 1.00000
O6 O 0.72486 0.74395 0.24395 1.00000
O7 O 0.27514 0.25605 0.75605 1.00000
O8 O 0.71277 0.25605 0.75605 1.00000
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