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NaTlH6Ir

Alexandria ALEX

Alex-ID: agm005098684 · Space group: P1 (#1)

Basic Information

Formula
NaTlH6Ir
Alex-ID
agm005098684
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.81
ų
Cell a
5.5873
Å
Cell b
5.4728
Å
Cell c
4.8909
Å
α angle
90.32
°
β angle
104.00
°
γ angle
54.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlH6Ir
Na
1.00 · 11.1%
Tl
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.1270
eV/atom
Corrected total energy
-33.1274
eV
Raw total energy
-33.1274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_432_spg1

Decomposition

TlH3 Na2H7Ir Ir Tl

Computed at

2022-12-15 14:19:14.857620

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: agm005098684).

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 agm005098684
data_agm005098684
_cell_length_a     5.58734
_cell_length_b     5.47279
_cell_length_c     4.89091
_cell_angle_alpha  90.32404
_cell_angle_beta   104.00046
_cell_angle_gamma  54.75365
_cell_volume       116.80509
_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 0.74916 0.59983 0.56313 1.00000
  Tl1 Tl 0.88782 0.99510 0.03436 1.00000
  H1 H 0.05730 0.51134 0.26232 1.00000
  H2 H 0.29764 0.09577 0.60586 1.00000
  H3 H 0.34154 0.62322 0.62235 1.00000
  H4 H 0.24619 0.41383 0.78683 1.00000
  H5 H 0.55511 0.37752 0.31445 1.00000
  H6 H 0.47777 0.06808 0.29405 1.00000
  Ir1 Ir 0.38724 0.31537 0.51655 1.00000
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