Navigation

HEAS Data Platform · Materials Science Database

MnTeN2

Alexandria ALEX

Alex-ID: agm005237183 · Space group: Pnma (#62)

Basic Information

Formula
MnTeN2
Alex-ID
agm005237183
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
261.96
ų
Cell a
5.4319
Å
Cell b
5.9439
Å
Cell c
8.1134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTeN2
Mn
4.00 · 25.0%
Te
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3973
eV/atom
Formation energy
0.1108
eV/atom
Corrected total energy
-111.0923
eV
Raw total energy
-111.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
9.1897
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2_8720_spg62

Decomposition

TeN2 Te MnN

Computed at

2023-05-07 07:53:37.508132

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: agm005237183).

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 agm005237183
data_agm005237183
_cell_length_a     5.43190
_cell_length_b     5.94393
_cell_length_c     8.11339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.95572
_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 0.52848 0.75000 0.10539 1.00000
  Mn2 Mn 0.47152 0.25000 0.89461 1.00000
  Mn3 Mn 0.97152 0.25000 0.60539 1.00000
  Mn4 Mn 0.02848 0.75000 0.39461 1.00000
  Te1 Te 0.47236 0.75000 0.51457 1.00000
  Te2 Te 0.52764 0.25000 0.48543 1.00000
  Te3 Te 0.02764 0.25000 0.01457 1.00000
  Te4 Te 0.97236 0.75000 0.98543 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.00000 0.00000 0.50000 1.00000
  N4 N 0.00000 0.50000 0.50000 1.00000
  N5 N 0.31286 0.25000 0.69894 1.00000
  N6 N 0.68714 0.75000 0.30106 1.00000
  N7 N 0.18714 0.75000 0.19894 1.00000
  N8 N 0.81286 0.25000 0.80106 1.00000
Get direct link