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Er6Tl5H

Alexandria ALEX

Alex-ID: agm003676732 · Space group: C2/m (#12)

Basic Information

Formula
Er6Tl5H
Alex-ID
agm003676732
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.40
ų
Cell a
9.2125
Å
Cell b
6.5475
Å
Cell c
6.4089
Å
α angle
59.28
°
β angle
84.97
°
γ angle
80.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Tl5H
Er
6.00 · 50.0%
Tl
5.00 · 41.7%
H
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
-0.1621
eV/atom
Corrected total energy
-44.3935
eV
Raw total energy
-44.3935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.4974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

ErTl Er2TlH2 Er5Tl4

Computed at

2022-04-09 21:56:08.612818

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: agm003676732).

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 agm003676732
data_agm003676732
_cell_length_a     9.21246
_cell_length_b     6.54753
_cell_length_c     6.40888
_cell_angle_alpha  59.28172
_cell_angle_beta   84.97065
_cell_angle_gamma  80.11803
_cell_volume       327.40493
_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
  Er1 Er 0.74055 0.10863 0.34320 1.00000
  Er2 Er 0.25945 0.54818 0.34320 1.00000
  Er3 Er 0.16300 0.19622 0.00000 1.00000
  Er4 Er 0.83700 0.80378 1.00000 1.00000
  Er5 Er 0.74055 0.45182 0.65680 1.00000
  Er6 Er 0.25945 0.89137 0.65680 1.00000
  Tl1 Tl 0.50000 0.14161 0.71679 1.00000
  Tl2 Tl 0.00000 0.28971 0.42058 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 1.00000 0.71029 0.57942 1.00000
  Tl5 Tl 0.50000 0.85839 0.28321 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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