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NaMn(TlBr3)2

Alexandria ALEX

Alex-ID: agm004936799 · Space group: P-1 (#2)

Basic Information

Formula
NaMn(TlBr3)2
Alex-ID
agm004936799
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
319.20
ų
Cell a
7.8674
Å
Cell b
7.7825
Å
Cell c
7.6835
Å
α angle
60.38
°
β angle
55.08
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMn(TlBr3)2
Na
1.00 · 10.0%
Mn
1.00 · 10.0%
Tl
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.8978
eV/atom
Corrected total energy
-34.2360
eV
Raw total energy
-34.2360
eV

Electronic Structure

Indirect band gap
0.4442
eV
Direct band gap
0.5577
eV
DOS at Fermi level
-0.1300
Total magnetisation
3.9987
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Na6MnBr8 MnBr3 NaTl5Br7 MnBr2

Computed at

2022-07-27 10:29:42.923391

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: agm004936799).

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 agm004936799
data_agm004936799
_cell_length_a     7.86737
_cell_length_b     7.78254
_cell_length_c     7.68353
_cell_angle_alpha  60.38347
_cell_angle_beta   55.08197
_cell_angle_gamma  59.90462
_cell_volume       319.20417
_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 0.81627 0.81617 0.55139 1.00000
  Mn1 Mn 0.31595 0.31638 0.05143 1.00000
  Tl1 Tl 0.56451 0.53020 0.30501 1.00000
  Tl2 Tl 0.06781 0.10170 0.79843 1.00000
  Br1 Br 0.56178 0.11850 0.30011 1.00000
  Br2 Br 0.17680 0.01696 0.24255 1.00000
  Br3 Br 0.00482 0.48752 0.33577 1.00000
  Br4 Br 0.45554 0.61547 0.86037 1.00000
  Br5 Br 0.62747 0.14487 0.76730 1.00000
  Br6 Br 0.07065 0.51383 0.80284 1.00000
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