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HEAS Data Platform · Materials Science Database

Cs2ZrNi

Alexandria ALEX

Alex-ID: agm005497042 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ZrNi
Alex-ID
agm005497042
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
456.92
ų
Cell a
10.1449
Å
Cell b
10.1449
Å
Cell c
10.1449
Å
α angle
93.06
°
β angle
93.06
°
γ angle
153.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrNi
Cs
4.00 · 50.0%
Zr
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1644
eV/atom
Formation energy
0.9387
eV/atom
Corrected total energy
-24.5798
eV
Raw total energy
-24.5798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.3350
Total magnetisation
-1.2027
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Cs ZrNi

Computed at

2023-03-19 03:21:27.099258

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: agm005497042).

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 agm005497042
data_agm005497042
_cell_length_a     10.14488
_cell_length_b     10.14488
_cell_length_c     10.14488
_cell_angle_alpha  93.06310
_cell_angle_beta   93.06310
_cell_angle_gamma  153.26907
_cell_volume       456.91612
_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
  Cs1 Cs 0.70262 0.37500 0.82762 1.00000
  Cs2 Cs 0.54738 0.87500 0.17238 1.00000
  Cs3 Cs 0.12500 0.29738 0.67238 1.00000
  Cs4 Cs 0.62500 0.45262 0.32762 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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