Navigation

HEAS Data Platform · Materials Science Database

Ca2ZnNi7P3

Alexandria ALEX

Alex-ID: agm020089148 · Space group: I-4m2 (#119)

Basic Information

Formula
Ca2ZnNi7P3
Alex-ID
agm020089148
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
182.64
ų
Cell a
3.8917
Å
Cell b
3.8917
Å
Cell c
12.3707
Å
α angle
80.92
°
β angle
99.08
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnNi7P3
Ca
2.00 · 15.4%
Zn
1.00 · 7.7%
Ni
7.00 · 53.8%
P
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.6261
eV/atom
Corrected total energy
-70.1386
eV
Raw total energy
-70.1386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_53_spg22

Decomposition

CaNiP CaNi5P2 ZnNi

Computed at

2025-01-21 17:58:36

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: agm020089148).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020089148
data_agm020089148
_cell_length_a     3.89170
_cell_length_b     3.89170
_cell_length_c     12.37066
_cell_angle_alpha  80.92409
_cell_angle_beta   99.07591
_cell_angle_gamma  90.03204
_cell_volume       182.63838
_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 0.66169 0.33926 0.82157 1.00000
  Ca2 Ca 0.33926 0.66169 0.17843 1.00000
  Zn1 Zn 0.50033 0.50033 0.50000 1.00000
  Ni1 Ni 0.93400 0.56680 0.36840 1.00000
  Ni2 Ni 0.43379 0.06700 0.36779 1.00000
  Ni3 Ni 0.06700 0.43379 0.63221 1.00000
  Ni4 Ni 0.56680 0.93400 0.63160 1.00000
  Ni5 Ni 0.79146 0.20896 0.08303 1.00000
  Ni6 Ni 0.20896 0.79146 0.91697 1.00000
  Ni7 Ni 0.00042 0.00042 0.50000 1.00000
  P1 P 0.88518 0.11576 0.27040 1.00000
  P2 P 0.11576 0.88518 0.72960 1.00000
  P3 P 0.75036 0.75036 0.00000 1.00000
Get direct link