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Mn(NiTe3)2

Alexandria ALEX

Alex-ID: agm005690033 · Space group: C2/m (#12)

Basic Information

Formula
Mn(NiTe3)2
Alex-ID
agm005690033
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.50
ų
Cell a
3.8408
Å
Cell b
6.3580
Å
Cell c
11.0692
Å
α angle
115.69
°
β angle
90.00
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(NiTe3)2
Mn
1.00 · 11.1%
Ni
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.1814
eV/atom
Corrected total energy
-41.2204
eV
Raw total energy
-41.2204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
5.5012
Total magnetisation
2.8743
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

NiTe2 MnTe2

Computed at

2023-07-08 18:57:17.619513

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: agm005690033).

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 agm005690033
data_agm005690033
_cell_length_a     3.84080
_cell_length_b     6.35796
_cell_length_c     11.06922
_cell_angle_alpha  115.68844
_cell_angle_beta   90.00000
_cell_angle_gamma  107.58059
_cell_volume       229.50075
_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
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.66874 0.33748 0.83364 1.00000
  Ni2 Ni 0.33126 0.66252 0.16636 1.00000
  Te1 Te 0.00550 0.01099 0.74220 1.00000
  Te2 Te 0.67273 0.34545 0.06696 1.00000
  Te3 Te 0.32727 0.65455 0.93304 1.00000
  Te4 Te 0.67248 0.34495 0.60099 1.00000
  Te5 Te 0.32752 0.65505 0.39901 1.00000
  Te6 Te 0.99450 0.98901 0.25780 1.00000
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