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HEAS Data Platform · Materials Science Database

Nb3TlH12

Alexandria ALEX

Alex-ID: agm079034097 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Nb3TlH12
Alex-ID
agm079034097
Elements
3
Sites
32
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
235.52
ų
Cell a
6.1755
Å
Cell b
6.1755
Å
Cell c
6.1755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3TlH12
Nb
6.00 · 18.8%
Tl
2.00 · 6.3%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.4533
eV/atom
Formation energy
0.2519
eV/atom
Corrected total energy
-134.8455
eV
Raw total energy
-134.8455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
11.4988
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C12_207_spg161

Decomposition

TlH4 NbH2 H2

Computed at

2025-06-11 15:50:21

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: agm079034097).

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 agm079034097
data_agm079034097
_cell_length_a     6.17555
_cell_length_b     6.17555
_cell_length_c     6.17555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.51934
_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
  Nb1 Nb 0.00000 0.25000 0.50000 1.00000
  Nb2 Nb 0.00000 0.75000 0.50000 1.00000
  Nb3 Nb 0.25000 0.50000 0.00000 1.00000
  Nb4 Nb 0.75000 0.50000 0.00000 1.00000
  Nb5 Nb 0.50000 0.00000 0.25000 1.00000
  Nb6 Nb 0.50000 0.00000 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.34540 0.15598 1.00000
  H2 H 0.00000 0.65460 0.84402 1.00000
  H3 H 0.15460 0.50000 0.65598 1.00000
  H4 H 0.84540 0.50000 0.34402 1.00000
  H5 H 0.00000 0.65460 0.15598 1.00000
  H6 H 0.00000 0.34540 0.84402 1.00000
  H7 H 0.84540 0.50000 0.65598 1.00000
  H8 H 0.15460 0.50000 0.34402 1.00000
  H9 H 0.15598 0.00000 0.34540 1.00000
  H10 H 0.84402 0.00000 0.65460 1.00000
  H11 H 0.65598 0.15460 0.50000 1.00000
  H12 H 0.34402 0.84540 0.50000 1.00000
  H13 H 0.15598 0.00000 0.65460 1.00000
  H14 H 0.84402 0.00000 0.34540 1.00000
  H15 H 0.65598 0.84540 0.50000 1.00000
  H16 H 0.34402 0.15460 0.50000 1.00000
  H17 H 0.34540 0.15598 0.00000 1.00000
  H18 H 0.65460 0.84402 0.00000 1.00000
  H19 H 0.50000 0.65598 0.15460 1.00000
  H20 H 0.50000 0.34402 0.84540 1.00000
  H21 H 0.65460 0.15598 0.00000 1.00000
  H22 H 0.34540 0.84402 0.00000 1.00000
  H23 H 0.50000 0.65598 0.84540 1.00000
  H24 H 0.50000 0.34402 0.15460 1.00000
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