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HoTm5Tl2Pb

Alexandria ALEX

Alex-ID: agm005176967 · Space group: I4/mcm (#140)

Basic Information

Formula
HoTm5Tl2Pb
Alex-ID
agm005176967
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
544.46
ų
Cell a
7.6947
Å
Cell b
7.6947
Å
Cell c
10.6848
Å
α angle
111.10
°
β angle
111.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm5Tl2Pb
Ho
2.00 · 11.1%
Tm
10.00 · 55.6%
Tl
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-0.0935
eV/atom
Corrected total energy
-72.4377
eV
Raw total energy
-72.4377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7326
Total magnetisation
1.8095
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tm5Tl3 Tm10(TlPb)3 HoTm5 Ho3Tm2Tl3

Computed at

2023-01-07 22:01:31.708019

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: agm005176967).

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 agm005176967
data_agm005176967
_cell_length_a     7.69469
_cell_length_b     7.69469
_cell_length_c     10.68476
_cell_angle_alpha  111.10498
_cell_angle_beta   111.10498
_cell_angle_gamma  90.00000
_cell_volume       544.45808
_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 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.93656 0.43656 0.24212 1.00000
  Tm2 Tm 0.69444 0.19444 0.75788 1.00000
  Tm3 Tm 0.06344 0.56344 0.75788 1.00000
  Tm4 Tm 0.19444 0.06344 0.75788 1.00000
  Tm5 Tm 0.56344 0.69444 0.75788 1.00000
  Tm6 Tm 0.80556 0.93656 0.24212 1.00000
  Tm7 Tm 0.43656 0.30556 0.24212 1.00000
  Tm8 Tm 0.30556 0.80556 0.24212 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.12945 0.37055 0.00000 1.00000
  Tl2 Tl 0.62945 0.12945 1.00000 1.00000
  Tl3 Tl 0.37055 0.87055 0.00000 1.00000
  Tl4 Tl 0.87055 0.62945 0.00000 1.00000
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
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