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Na3Mn2VTe6

Alexandria ALEX

Alex-ID: agm004645127 · Space group: C2/m (#12)

Basic Information

Formula
Na3Mn2VTe6
Alex-ID
agm004645127
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.86
ų
Cell a
7.0910
Å
Cell b
7.0910
Å
Cell c
7.8110
Å
α angle
98.74
°
β angle
98.74
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Mn2VTe6
Na
3.00 · 25.0%
Mn
2.00 · 16.7%
V
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.4831
eV/atom
Corrected total energy
-56.0616
eV
Raw total energy
-56.0616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
6.5701
Total magnetisation
10.0090
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na(VTe2)4 Na6MnTe4 MnV MnTe2

Computed at

2022-06-28 01:24:32.041973

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: agm004645127).

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 agm004645127
data_agm004645127
_cell_length_a     7.09103
_cell_length_b     7.09103
_cell_length_c     7.81098
_cell_angle_alpha  98.73648
_cell_angle_beta   98.73648
_cell_angle_gamma  120.05522
_cell_volume       323.85576
_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 0.16899 0.83101 0.50000 1.00000
  Na2 Na 0.83101 0.16899 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.33364 0.66636 0.00000 1.00000
  Mn2 Mn 0.66636 0.33364 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.93220 0.60063 0.79857 1.00000
  Te2 Te 0.73605 0.73605 0.20298 1.00000
  Te3 Te 0.06780 0.39937 0.20143 1.00000
  Te4 Te 0.60063 0.93220 0.79857 1.00000
  Te5 Te 0.26395 0.26395 0.79702 1.00000
  Te6 Te 0.39937 0.06780 0.20143 1.00000
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