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NaMnInTe3

Alexandria ALEX

Alex-ID: agm005036330 · Space group: P2_1/m (#11)

Basic Information

Formula
NaMnInTe3
Alex-ID
agm005036330
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
421.37
ų
Cell a
4.2541
Å
Cell b
8.6422
Å
Cell c
11.9653
Å
α angle
106.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnInTe3
Na
2.00 · 16.7%
Mn
2.00 · 16.7%
In
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.3539
eV/atom
Corrected total energy
-49.6134
eV
Raw total energy
-49.6134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
1.3277
Total magnetisation
9.9323
μB

Additional Information

Prototype ID

ABCD3_451_spg11

Decomposition

MnTe2 NaInTe2 Mn

Computed at

2022-07-06 06:49:46.030174

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: agm005036330).

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 agm005036330
data_agm005036330
_cell_length_a     4.25412
_cell_length_b     8.64222
_cell_length_c     11.96535
_cell_angle_alpha  106.69168
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.37133
_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
  Na1 Na 0.25000 0.19853 0.15718 1.00000
  Na2 Na 0.75000 0.80147 0.84282 1.00000
  Mn1 Mn 0.25000 0.64893 0.09028 1.00000
  Mn2 Mn 0.75000 0.35107 0.90972 1.00000
  In1 In 0.25000 0.09187 0.62902 1.00000
  In2 In 0.75000 0.90813 0.37098 1.00000
  Te1 Te 0.75000 0.90575 0.13941 1.00000
  Te2 Te 0.25000 0.09425 0.86059 1.00000
  Te3 Te 0.25000 0.76478 0.46573 1.00000
  Te4 Te 0.75000 0.23522 0.53427 1.00000
  Te5 Te 0.75000 0.46416 0.15034 1.00000
  Te6 Te 0.25000 0.53584 0.84966 1.00000
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