Navigation

HEAS Data Platform · Materials Science Database

NaTa3TlBr9

Alexandria ALEX

Alex-ID: agm021807780 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaTa3TlBr9
Alex-ID
agm021807780
Elements
4
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
838.63
ų
Cell a
10.1241
Å
Cell b
10.1062
Å
Cell c
10.2064
Å
α angle
99.17
°
β angle
118.86
°
γ angle
104.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTa3TlBr9
Na
2.00 · 7.1%
Ta
6.00 · 21.4%
Tl
2.00 · 7.1%
Br
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.9712
eV/atom
Corrected total energy
-135.7932
eV
Raw total energy
-135.7932
eV

Electronic Structure

Indirect band gap
1.3609
eV
Direct band gap
1.3619
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D9_10_spg2

Decomposition

Ta3Br7 Ta3Tl2Br9 NaBr

Computed at

2024-09-05 00:57:41.989750

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: agm021807780).

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 agm021807780
data_agm021807780
_cell_length_a     10.12405
_cell_length_b     10.10616
_cell_length_c     10.20638
_cell_angle_alpha  99.17492
_cell_angle_beta   118.86230
_cell_angle_gamma  104.08082
_cell_volume       838.62612
_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 0.20772 0.63917 0.04375 1.00000
  Na2 Na 0.79228 0.36083 0.95625 1.00000
  Ta1 Ta 0.22210 0.13434 0.55517 1.00000
  Ta2 Ta 0.77790 0.86566 0.44483 1.00000
  Ta3 Ta 0.88722 0.11935 0.36612 1.00000
  Ta4 Ta 0.96870 0.86727 0.30270 1.00000
  Ta5 Ta 0.11278 0.88065 0.63388 1.00000
  Ta6 Ta 0.03130 0.13273 0.69730 1.00000
  Tl1 Tl 0.46318 0.34241 0.26914 1.00000
  Tl2 Tl 0.53682 0.65759 0.73086 1.00000
  Br1 Br 0.76149 0.99876 0.67621 1.00000
  Br2 Br 0.86210 0.68469 0.59705 1.00000
  Br3 Br 0.08022 0.32284 0.97680 1.00000
  Br4 Br 0.82425 0.98382 0.08853 1.00000
  Br5 Br 0.41610 0.01987 0.73391 1.00000
  Br6 Br 0.46797 0.67317 0.36751 1.00000
  Br7 Br 0.90165 0.31292 0.58079 1.00000
  Br8 Br 0.13790 0.31531 0.40295 1.00000
  Br9 Br 0.73045 0.28287 0.18522 1.00000
  Br10 Br 0.23851 0.00124 0.32379 1.00000
  Br11 Br 0.09835 0.68708 0.41921 1.00000
  Br12 Br 0.68240 0.66811 0.18329 1.00000
  Br13 Br 0.26955 0.71713 0.81478 1.00000
  Br14 Br 0.17575 0.01618 0.91147 1.00000
  Br15 Br 0.58390 0.98013 0.26609 1.00000
  Br16 Br 0.53203 0.32683 0.63249 1.00000
  Br17 Br 0.91978 0.67716 0.02320 1.00000
  Br18 Br 0.31760 0.33189 0.81671 1.00000
Get direct link