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Ho6TlPd

Alexandria ALEX

Alex-ID: agm003773530 · Space group: C2/m (#12)

Basic Information

Formula
Ho6TlPd
Alex-ID
agm003773530
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.22
ų
Cell a
6.7583
Å
Cell b
6.7583
Å
Cell c
6.7796
Å
α angle
102.80
°
β angle
102.80
°
γ angle
118.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6TlPd
Ho
6.00 · 75.0%
Tl
1.00 · 12.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2944
eV/atom
Formation energy
-0.0634
eV/atom
Corrected total energy
-35.5372
eV
Raw total energy
-35.5372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

Ho14(TlPd)3 Ho

Computed at

2022-04-20 05:49:51.875756

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: agm003773530).

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 agm003773530
data_agm003773530
_cell_length_a     6.75835
_cell_length_b     6.75835
_cell_length_c     6.77964
_cell_angle_alpha  102.80377
_cell_angle_beta   102.80377
_cell_angle_gamma  118.82407
_cell_volume       244.21674
_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
  Ho1 Ho 0.26935 0.26935 0.72668 1.00000
  Ho2 Ho 0.47910 0.07449 0.25742 1.00000
  Ho3 Ho 0.73065 0.73065 0.27332 1.00000
  Ho4 Ho 0.92551 0.52090 0.74258 1.00000
  Ho5 Ho 0.52090 0.92551 0.74258 1.00000
  Ho6 Ho 0.07449 0.47910 0.25742 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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