Navigation

HEAS Data Platform · Materials Science Database

Th2Zn3Ni4

Alexandria ALEX

Alex-ID: agm003335232 · Space group: Cmce (#64)

Basic Information

Formula
Th2Zn3Ni4
Alex-ID
agm003335232
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
298.70
ų
Cell a
5.3813
Å
Cell b
7.0059
Å
Cell c
8.3672
Å
α angle
90.00
°
β angle
108.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zn3Ni4
Th
4.00 · 22.2%
Zn
6.00 · 33.3%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.3677
eV/atom
Corrected total energy
-90.2480
eV
Raw total energy
-90.2480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
12.1045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_206_spg64

Decomposition

ThZnNi2 ThZn3Ni2

Computed at

2022-01-30 00:02:43.492899

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: agm003335232).

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 agm003335232
data_agm003335232
_cell_length_a     5.38130
_cell_length_b     7.00589
_cell_length_c     8.36720
_cell_angle_alpha  90.00000
_cell_angle_beta   108.75798
_cell_angle_gamma  90.00000
_cell_volume       298.69541
_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
  Th1 Th 0.11028 0.57714 0.22056 1.00000
  Th2 Th 0.88972 0.42286 0.77944 1.00000
  Th3 Th 0.38972 0.07714 0.77944 1.00000
  Th4 Th 0.61028 0.92286 0.22056 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.51875 0.75000 0.53750 1.00000
  Zn4 Zn 0.98125 0.25000 0.46250 1.00000
  Zn5 Zn 0.48125 0.25000 0.46250 1.00000
  Zn6 Zn 0.01875 0.75000 0.53750 1.00000
  Ni1 Ni 0.67784 0.75000 0.85568 1.00000
  Ni2 Ni 0.82216 0.25000 0.14432 1.00000
  Ni3 Ni 0.32216 0.25000 0.14432 1.00000
  Ni4 Ni 0.17784 0.75000 0.85568 1.00000
  Ni5 Ni 0.16560 0.98035 0.33121 1.00000
  Ni6 Ni 0.83440 0.01965 0.66879 1.00000
  Ni7 Ni 0.33440 0.48035 0.66879 1.00000
  Ni8 Ni 0.66560 0.51965 0.33121 1.00000
Get direct link