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Ho4TlPb2

Alexandria ALEX

Alex-ID: agm003448802 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho4TlPb2
Alex-ID
agm003448802
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
413.81
ų
Cell a
6.1206
Å
Cell b
6.6877
Å
Cell c
10.4209
Å
α angle
90.00
°
β angle
104.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4TlPb2
Ho
8.00 · 57.1%
Tl
2.00 · 14.3%
Pb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.2833
eV/atom
Corrected total energy
-60.1609
eV
Raw total energy
-60.1609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
12.2328
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1105_spg11

Decomposition

HoTl HoTl3 Ho5Pb3

Computed at

2022-02-17 18:20:06.608277

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: agm003448802).

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 agm003448802
data_agm003448802
_cell_length_a     6.12063
_cell_length_b     6.68769
_cell_length_c     10.42090
_cell_angle_alpha  90.00000
_cell_angle_beta   104.04475
_cell_angle_gamma  90.00000
_cell_volume       413.80604
_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 0.52341 0.50329 0.26486 1.00000
  Ho2 Ho 0.02611 0.75000 0.83985 1.00000
  Ho3 Ho 0.97389 0.25000 0.16015 1.00000
  Ho4 Ho 0.52341 0.99671 0.26486 1.00000
  Ho5 Ho 0.85995 0.25000 0.54097 1.00000
  Ho6 Ho 0.47659 0.00329 0.73514 1.00000
  Ho7 Ho 0.47659 0.49671 0.73514 1.00000
  Ho8 Ho 0.14005 0.75000 0.45903 1.00000
  Tl1 Tl 0.06541 0.75000 0.15868 1.00000
  Tl2 Tl 0.93459 0.25000 0.84132 1.00000
  Pb1 Pb 0.58079 0.75000 0.00188 1.00000
  Pb2 Pb 0.41921 0.25000 0.99812 1.00000
  Pb3 Pb 0.30555 0.25000 0.46060 1.00000
  Pb4 Pb 0.69445 0.75000 0.53940 1.00000
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