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NaHo5Tl8

Alexandria ALEX

Alex-ID: agm003682575 · Space group: I-4 (#82)

Basic Information

Formula
NaHo5Tl8
Alex-ID
agm003682575
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
395.15
ų
Cell a
8.0071
Å
Cell b
8.0071
Å
Cell c
8.0071
Å
α angle
109.16
°
β angle
110.09
°
γ angle
109.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHo5Tl8
Na
1.00 · 7.1%
Ho
5.00 · 35.7%
Tl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-45.7724
eV
Raw total energy
-45.7724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

NaHoTl2 HoTl HoTl3

Computed at

2022-04-10 12:29:33.241372

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: agm003682575).

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 agm003682575
data_agm003682575
_cell_length_a     8.00710
_cell_length_b     8.00710
_cell_length_c     8.00710
_cell_angle_alpha  109.16409
_cell_angle_beta   110.08725
_cell_angle_gamma  109.16409
_cell_volume       395.15336
_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 0.25000 0.50000 0.75000 1.00000
  Ho1 Ho 0.97976 0.40284 0.14225 1.00000
  Ho2 Ho 0.85775 0.83751 0.26059 1.00000
  Ho3 Ho 0.73941 0.59716 0.57692 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.42308 0.16249 0.02024 1.00000
  Tl1 Tl 0.12381 0.76925 0.02531 1.00000
  Tl2 Tl 0.97469 0.09850 0.74394 1.00000
  Tl3 Tl 0.79784 0.21831 0.37496 1.00000
  Tl4 Tl 0.62504 0.42288 0.84335 1.00000
  Tl5 Tl 0.42047 0.57712 0.20216 1.00000
  Tl6 Tl 0.64544 0.90150 0.87619 1.00000
  Tl7 Tl 0.25606 0.23075 0.35456 1.00000
  Tl8 Tl 0.15665 0.78169 0.57953 1.00000
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