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NaMnTlH6

Alexandria ALEX

Alex-ID: agm006877151 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
NaMnTlH6
Alex-ID
agm006877151
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
120.83
ų
Cell a
5.3716
Å
Cell b
5.3716
Å
Cell c
4.8356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnTlH6
Na
1.00 · 11.1%
Mn
1.00 · 11.1%
Tl
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
0.0606
eV/atom
Corrected total energy
-31.7476
eV
Raw total energy
-31.7476
eV

Electronic Structure

Indirect band gap
1.1729
eV
Direct band gap
1.3079
eV
DOS at Fermi level
-0.0006
Total magnetisation
3.0014
μB

Additional Information

Prototype ID

ABCD6_711_spg1

Decomposition

Mn4H3 Na3MnH8 Tl TlH3

Computed at

2024-01-28 03:26:17.149803

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: agm006877151).

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 agm006877151
data_agm006877151
_cell_length_a     5.37158
_cell_length_b     5.37158
_cell_length_c     4.83562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       120.83317
_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 0.33333 0.66667 0.50000 1.00000
  Mn1 Mn 0.66667 0.33333 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.42484 0.34586 0.29717 1.00000
  H2 H 0.42484 0.07898 0.70283 1.00000
  H3 H 0.92102 0.34586 0.70283 1.00000
  H4 H 0.65414 0.57516 0.70283 1.00000
  H5 H 0.92102 0.57516 0.29717 1.00000
  H6 H 0.65414 0.07898 0.29717 1.00000
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