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HEAS Data Platform · Materials Science Database

La2ZnNi7P3

Alexandria ALEX

Alex-ID: agm020016174 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
La2ZnNi7P3
Alex-ID
agm020016174
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
193.69
ų
Cell a
12.3930
Å
Cell b
12.3930
Å
Cell c
12.3930
Å
α angle
161.39
°
β angle
161.39
°
γ angle
26.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ZnNi7P3
La
2.00 · 15.4%
Zn
1.00 · 7.7%
Ni
7.00 · 53.8%
P
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7453
eV/atom
Corrected total energy
-77.5392
eV
Raw total energy
-77.5392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

La2ZnNi7P3

Computed at

2025-01-06 21:58:48

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: agm020016174).

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 agm020016174
data_agm020016174
_cell_length_a     12.39303
_cell_length_b     12.39303
_cell_length_c     12.39303
_cell_angle_alpha  161.39411
_cell_angle_beta   161.39411
_cell_angle_gamma  26.43098
_cell_volume       193.69242
_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
  La1 La 0.09109 0.59109 0.50000 1.00000
  La2 La 0.40891 0.90891 0.50000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.81195 0.81195 0.00000 1.00000
  Ni2 Ni 0.31259 0.31259 0.00000 1.00000
  Ni3 Ni 0.68741 0.68741 0.00000 1.00000
  Ni4 Ni 0.18805 0.18805 0.00000 1.00000
  Ni5 Ni 0.95639 0.45639 0.50000 1.00000
  Ni6 Ni 0.54361 0.04361 0.50000 1.00000
  Ni7 Ni 0.75000 0.25000 0.50000 1.00000
  P1 P 0.85773 0.35773 0.50000 1.00000
  P2 P 0.64227 0.14227 0.50000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
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