Ca3Ni22
Alexandria ALEXAlex-ID: agm007759847 · Space group: I4_1/amd (#141)
Basic Information
Formula
Ca3Ni22
Alex-ID
agm007759847
Elements
2
Sites
50
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
649.54
ų
Cell a
11.3819
Å
Cell b
11.3819
Å
Cell c
11.3819
Å
α angle
138.14
°
β angle
138.14
°
γ angle
60.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ni22
Ca
6.00 · 12.0%
Ni
44.00 · 88.0%
Energy & Stability
Energy above hull
0.0293
eV/atom
Formation energy
-0.0591
eV/atom
Corrected total energy
-269.4563
eV
Raw total energy
-269.4563
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
79.0512
Total magnetisation
22.0455
μB
Additional Information
Prototype ID
A3B22_1_spg141
Decomposition
Ca5Ni19 Ni
Computed at
2025-01-04 01:45:12
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: agm007759847).
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 agm007759847
data_agm007759847
_cell_length_a 11.38191
_cell_length_b 11.38191
_cell_length_c 11.38191
_cell_angle_alpha 138.14017
_cell_angle_beta 138.14017
_cell_angle_gamma 60.68839
_cell_volume 649.53904
_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
Ca1 Ca 0.87797 0.87797 0.00000 1.00000
Ca2 Ca 0.62797 0.12797 0.50000 1.00000
Ca3 Ca 0.87203 0.37203 0.50000 1.00000
Ca4 Ca 0.12203 0.12203 0.00000 1.00000
Ca5 Ca 0.25000 0.75000 0.50000 1.00000
Ca6 Ca 0.50000 0.50000 0.00000 1.00000
Ni1 Ni 0.95481 0.43535 0.01496 1.00000
Ni2 Ni 0.95481 0.93986 0.51947 1.00000
Ni3 Ni 0.18535 0.20481 0.51496 1.00000
Ni4 Ni 0.18535 0.67039 0.98053 1.00000
Ni5 Ni 0.42039 0.43535 0.48053 1.00000
Ni6 Ni 0.42039 0.93986 0.98504 1.00000
Ni7 Ni 0.68986 0.20481 0.01947 1.00000
Ni8 Ni 0.68986 0.67039 0.48504 1.00000
Ni9 Ni 0.79519 0.81465 0.48504 1.00000
Ni10 Ni 0.79519 0.31014 0.98053 1.00000
Ni11 Ni 0.56465 0.04519 0.98504 1.00000
Ni12 Ni 0.56465 0.57961 0.51947 1.00000
Ni13 Ni 0.32961 0.81465 0.01947 1.00000
Ni14 Ni 0.32961 0.31014 0.51496 1.00000
Ni15 Ni 0.06014 0.04519 0.48053 1.00000
Ni16 Ni 0.06014 0.57961 0.01496 1.00000
Ni17 Ni 0.22239 0.99948 0.22291 1.00000
Ni18 Ni 0.74948 0.47239 0.72291 1.00000
Ni19 Ni 0.74948 0.02657 0.27709 1.00000
Ni20 Ni 0.77657 0.99948 0.77709 1.00000
Ni21 Ni 0.52761 0.25052 0.27709 1.00000
Ni22 Ni 0.00052 0.77761 0.77709 1.00000
Ni23 Ni 0.00052 0.22343 0.22291 1.00000
Ni24 Ni 0.97343 0.25052 0.72291 1.00000
Ni25 Ni 0.88498 0.73960 0.14538 1.00000
Ni26 Ni 0.48960 0.13498 0.64538 1.00000
Ni27 Ni 0.48960 0.84422 0.35462 1.00000
Ni28 Ni 0.59422 0.73960 0.85462 1.00000
Ni29 Ni 0.86502 0.51040 0.35462 1.00000
Ni30 Ni 0.26040 0.11502 0.85462 1.00000
Ni31 Ni 0.26040 0.40578 0.14538 1.00000
Ni32 Ni 0.15578 0.51040 0.64538 1.00000
Ni33 Ni 0.54155 0.88886 0.65268 1.00000
Ni34 Ni 0.63886 0.79155 0.15268 1.00000
Ni35 Ni 0.63886 0.48618 0.84732 1.00000
Ni36 Ni 0.23618 0.88886 0.34732 1.00000
Ni37 Ni 0.20845 0.36114 0.84732 1.00000
Ni38 Ni 0.11114 0.45845 0.34732 1.00000
Ni39 Ni 0.11114 0.76382 0.65268 1.00000
Ni40 Ni 0.51382 0.36114 0.15268 1.00000
Ni41 Ni 0.87500 0.62500 0.25000 1.00000
Ni42 Ni 0.37500 0.12500 0.75000 1.00000
Ni43 Ni 0.37500 0.62500 0.25000 1.00000
Ni44 Ni 0.37500 0.62500 0.75000 1.00000
