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ThFe(NiN2)2

Alexandria ALEX

Alex-ID: agm012392928 · Space group: I-42m (#121)

Basic Information

Formula
ThFe(NiN2)2
Alex-ID
agm012392928
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
89.28
ų
Cell a
4.9423
Å
Cell b
4.9423
Å
Cell c
4.9423
Å
α angle
116.54
°
β angle
116.54
°
γ angle
96.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThFe(NiN2)2
Th
1.00 · 12.5%
Fe
1.00 · 12.5%
Ni
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.5789
eV/atom
Corrected total energy
-63.8938
eV
Raw total energy
-63.8938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.1672
Total magnetisation
0.6201
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

FeNi8 ThN3 Ni3N FeN

Computed at

2024-09-05 01:45:19.155773

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: agm012392928).

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 agm012392928
data_agm012392928
_cell_length_a     4.94227
_cell_length_b     4.94227
_cell_length_c     4.94227
_cell_angle_alpha  116.54042
_cell_angle_beta   116.54042
_cell_angle_gamma  96.10449
_cell_volume       89.27683
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  N1 N 0.63663 0.01919 0.00000 1.00000
  N2 N 0.98081 0.98081 0.61744 1.00000
  N3 N 0.36337 0.36337 0.38256 1.00000
  N4 N 0.01919 0.63663 0.00000 1.00000
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