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Mn2NiTe2

Alexandria ALEX

Alex-ID: agm002932901 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2NiTe2
Alex-ID
agm002932901
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.88
ų
Cell a
3.5237
Å
Cell b
3.5237
Å
Cell c
7.8079
Å
α angle
76.96
°
β angle
76.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2NiTe2
Ni
1.00 · 20.0%
Te
2.00 · 40.0%
Mn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5879
eV/atom
Formation energy
0.4125
eV/atom
Corrected total energy
-28.3436
eV
Raw total energy
-28.3436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2796
Total magnetisation
3.4354
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

MnNiTe2 Mn

Computed at

2016-12-08 23:19:05

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: agm002932901).

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 agm002932901
data_agm002932901
_cell_length_a     3.52369
_cell_length_b     3.52369
_cell_length_c     7.80788
_cell_angle_alpha  76.95892
_cell_angle_beta   76.95892
_cell_angle_gamma  90.00000
_cell_volume       91.87689
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.38431 0.38431 0.23139 1.00000
  Te2 Te 0.61569 0.61569 0.76861 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
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