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Na4MnBi3Te8

Alexandria ALEX

Alex-ID: agm004732151 · Space group: R-3m (#166)

Basic Information

Formula
Na4MnBi3Te8
Alex-ID
agm004732151
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
515.93
ų
Cell a
8.8388
Å
Cell b
9.1760
Å
Cell c
8.8390
Å
α angle
118.80
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MnBi3Te8
Na
4.00 · 25.0%
Mn
1.00 · 6.3%
Bi
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.4968
eV/atom
Corrected total energy
-59.1711
eV
Raw total energy
-59.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
2.2705
Total magnetisation
3.9948
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Na6MnTe4 MnTe2 NaBiTe2 Mn

Computed at

2022-07-08 02:55:19.090658

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: agm004732151).

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 agm004732151
data_agm004732151
_cell_length_a     8.83883
_cell_length_b     9.17603
_cell_length_c     8.83896
_cell_angle_alpha  118.79824
_cell_angle_beta   119.99952
_cell_angle_gamma  90.00000
_cell_volume       515.93324
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.22693 0.72131 0.99443 1.00000
  Te2 Te 0.22715 0.72152 0.45430 1.00000
  Te3 Te 0.25298 0.25899 0.50595 1.00000
  Te4 Te 0.76751 0.72131 0.99443 1.00000
  Te5 Te 0.23249 0.27869 0.00557 1.00000
  Te6 Te 0.74702 0.74101 0.49405 1.00000
  Te7 Te 0.77285 0.27848 0.54570 1.00000
  Te8 Te 0.77307 0.27869 0.00557 1.00000
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