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TlVH6Ir

Alexandria ALEX

Alex-ID: agm006980943 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
TlVH6Ir
Alex-ID
agm006980943
Elements
4
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
108.91
ų
Cell a
4.6512
Å
Cell b
4.6584
Å
Cell c
6.3709
Å
α angle
69.01
°
β angle
69.09
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlVH6Ir
Tl
1.00 · 11.1%
V
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.0517
eV/atom
Corrected total energy
-40.2497
eV
Raw total energy
-40.2497
eV

Electronic Structure

Indirect band gap
0.3753
eV
Direct band gap
0.3918
eV
DOS at Fermi level
0.1046
Total magnetisation
3.0009
μB

Additional Information

Prototype ID

ABCD6_78_spg1

Decomposition

TlH4 VIr3 VH2 H2

Computed at

2024-04-17 19:32:28.561413

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: agm006980943).

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 agm006980943
data_agm006980943
_cell_length_a     4.65118
_cell_length_b     4.65841
_cell_length_c     6.37090
_cell_angle_alpha  69.01029
_cell_angle_beta   69.08687
_cell_angle_gamma  60.03234
_cell_volume       108.91104
_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
  Tl1 Tl 0.75807 0.20241 0.84455 1.00000
  V1 V 0.58021 0.02559 0.36765 1.00000
  H1 H 0.22458 0.31169 0.57247 1.00000
  H2 H 0.02301 0.69194 0.22581 1.00000
  H3 H 0.24968 0.05261 0.22388 1.00000
  H4 H 0.60927 0.46837 0.22576 1.00000
  H5 H 0.45002 0.66983 0.57209 1.00000
  H6 H 0.86730 0.89487 0.57188 1.00000
  Ir1 Ir 0.23798 0.68251 0.39600 1.00000
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