Ga3Ni27B14
Alexandria ALEXAlex-ID: agm005253547 · Space group: P2_1/m (#11)
Basic Information
Formula
Ga3Ni27B14
Alex-ID
agm005253547
Elements
3
Sites
88
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
822.40
ų
Cell a
10.7558
Å
Cell b
8.6554
Å
Cell c
8.8347
Å
α angle
89.22
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ga3Ni27B14
Ga
6.00 · 6.8%
Ni
54.00 · 61.4%
B
28.00 · 31.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3183
eV/atom
Corrected total energy
-545.4884
eV
Raw total energy
-545.4884
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.8937
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A3B14C27_0_spg11
Decomposition
Ga3Ni27B14
Computed at
2023-03-17 10:29:49.888123
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: agm005253547).
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 agm005253547
data_agm005253547
_cell_length_a 10.75583
_cell_length_b 8.65541
_cell_length_c 8.83469
_cell_angle_alpha 89.21879
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 822.39883
_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
Ga1 Ga 0.25000 0.72337 0.67008 1.00000
Ga2 Ga 0.75000 0.27663 0.32992 1.00000
Ga3 Ga 0.25000 0.13893 0.83612 1.00000
Ga4 Ga 0.75000 0.86107 0.16388 1.00000
Ga5 Ga 0.25000 0.89409 0.24708 1.00000
Ga6 Ga 0.75000 0.10591 0.75292 1.00000
Ni1 Ni 0.25000 0.62536 0.36998 1.00000
Ni2 Ni 0.75000 0.37464 0.63002 1.00000
Ni3 Ni 0.25000 0.20812 0.17432 1.00000
Ni4 Ni 0.75000 0.79188 0.82568 1.00000
Ni5 Ni 0.25000 0.43205 0.75997 1.00000
Ni6 Ni 0.75000 0.56795 0.24003 1.00000
Ni7 Ni 0.25000 0.02649 0.57164 1.00000
Ni8 Ni 0.75000 0.97351 0.42836 1.00000
Ni9 Ni 0.25000 0.79440 0.97758 1.00000
Ni10 Ni 0.75000 0.20560 0.02242 1.00000
Ni11 Ni 0.11479 0.61084 0.12882 1.00000
Ni12 Ni 0.61479 0.38916 0.87118 1.00000
Ni13 Ni 0.88521 0.38916 0.87118 1.00000
Ni14 Ni 0.38521 0.61084 0.12882 1.00000
Ni15 Ni 0.09844 0.82585 0.48318 1.00000
Ni16 Ni 0.59844 0.17415 0.51682 1.00000
Ni17 Ni 0.90156 0.17415 0.51682 1.00000
Ni18 Ni 0.40156 0.82585 0.48318 1.00000
Ni19 Ni 0.10660 0.03756 0.03680 1.00000
Ni20 Ni 0.60660 0.96244 0.96320 1.00000
Ni21 Ni 0.89340 0.96244 0.96320 1.00000
Ni22 Ni 0.39340 0.03756 0.03680 1.00000
Ni23 Ni 0.12201 0.26248 0.58275 1.00000
Ni24 Ni 0.62201 0.73752 0.41725 1.00000
Ni25 Ni 0.87799 0.73752 0.41725 1.00000
Ni26 Ni 0.37799 0.26248 0.58275 1.00000
Ni27 Ni 0.10440 0.90642 0.77576 1.00000
Ni28 Ni 0.60440 0.09358 0.22424 1.00000
Ni29 Ni 0.89560 0.09358 0.22424 1.00000
Ni30 Ni 0.39560 0.90642 0.77576 1.00000
Ni31 Ni 0.10063 0.08947 0.35178 1.00000
Ni32 Ni 0.60063 0.91053 0.64822 1.00000
Ni33 Ni 0.89937 0.91053 0.64822 1.00000
Ni34 Ni 0.39937 0.08947 0.35178 1.00000
Ni35 Ni 0.09392 0.54181 0.57075 1.00000
Ni36 Ni 0.59392 0.45819 0.42925 1.00000
Ni37 Ni 0.90608 0.45819 0.42925 1.00000
Ni38 Ni 0.40608 0.54181 0.57075 1.00000
Ni39 Ni 0.11633 0.34568 0.98269 1.00000
Ni40 Ni 0.61633 0.65432 0.01731 1.00000
Ni41 Ni 0.88367 0.65432 0.01731 1.00000
Ni42 Ni 0.38367 0.34568 0.98269 1.00000
Ni43 Ni 0.00642 0.83711 0.21497 1.00000
Ni44 Ni 0.50642 0.16289 0.78503 1.00000
Ni45 Ni 0.99358 0.16289 0.78503 1.00000
Ni46 Ni 0.49358 0.83711 0.21497 1.00000
Ni47 Ni 0.08477 0.61649 0.84960 1.00000
Ni48 Ni 0.58477 0.38351 0.15040 1.00000
Ni49 Ni 0.91523 0.38351 0.15040 1.00000
Ni50 Ni 0.41523 0.61649 0.84960 1.00000
Ni51 Ni 0.11893 0.39029 0.31418 1.00000
Ni52 Ni 0.61893 0.60971 0.68582 1.00000
Ni53 Ni 0.88107 0.60971 0.68582 1.00000
Ni54 Ni 0.38107 0.39029 0.31418 1.00000
B1 B 0.25000 0.42326 0.50242 1.00000
B2 B 0.75000 0.57674 0.49758 1.00000
B3 B 0.25000 0.44412 0.14540 1.00000
B4 B 0.75000 0.55588 0.85460 1.00000
B5 B 0.25000 0.22670 0.41197 1.00000
B6 B 0.75000 0.77330 0.58803 1.00000
B7 B 0.25000 0.54488 0.96566 1.00000
B8 B 0.75000 0.45512 0.03434 1.00000
B9 B 0.05291 0.21867 0.16961 1.00000
B10 B 0.55291 0.78133 0.83039 1.00000
B11 B 0.94709 0.78133 0.83039 1.00000
B12 B 0.44709 0.21867 0.16961 1.00000
B13 B 0.05157 0.81120 0.98954 1.00000
B14 B 0.55157 0.18880 0.01046 1.00000
B15 B 0.94843 0.18880 0.01046 1.00000
B16 B 0.44843 0.81120 0.98954 1.00000
B17 B 0.06065 0.39878 0.76638 1.00000
B18 B 0.56065 0.60122 0.23362 1.00000
B19 B 0.93935 0.60122 0.23362 1.00000
B20 B 0.43935 0.39878 0.76638 1.00000
B21 B 0.94656 0.96355 0.41788 1.00000
B22 B 0.44656 0.03645 0.58212 1.00000
B23 B 0.05344 0.03645 0.58212 1.00000
B24 B 0.55344 0.96355 0.41788 1.00000
B25 B 0.05680 0.63289 0.36140 1.00000
B26 B 0.55680 0.36711 0.63860 1.00000
B27 B 0.94320 0.36711 0.63860 1.00000
B28 B 0.44320 0.63289 0.36140 1.00000
