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HoTm4(CuPb)5

Alexandria ALEX

Alex-ID: agm021294741 · Space group: R3m (#160)

Basic Information

Formula
HoTm4(CuPb)5
Alex-ID
agm021294741
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
347.35
ų
Cell a
18.9742
Å
Cell b
18.9742
Å
Cell c
18.9742
Å
α angle
13.99
°
β angle
13.99
°
γ angle
13.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm4(CuPb)5
Ho
1.00 · 6.7%
Tm
4.00 · 26.7%
Cu
5.00 · 33.3%
Pb
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-67.0379
eV
Raw total energy
-67.0379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5556
eV
DOS at Fermi level
2.7844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D5_4_spg160

Decomposition

HoTm(CuPb)2 TmCuPb

Computed at

2025-01-02 10:23:55

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: agm021294741).

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 agm021294741
data_agm021294741
_cell_length_a     18.97416
_cell_length_b     18.97416
_cell_length_c     18.97416
_cell_angle_alpha  13.98760
_cell_angle_beta   13.98760
_cell_angle_gamma  13.98760
_cell_volume       347.34889
_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 0.04993 0.04993 0.04993 1.00000
  Tm1 Tm 0.64982 0.64982 0.64982 1.00000
  Tm2 Tm 0.24992 0.24992 0.24992 1.00000
  Tm3 Tm 0.85008 0.85008 0.85008 1.00000
  Tm4 Tm 0.45016 0.45016 0.45016 1.00000
  Cu1 Cu 0.99957 0.99957 0.99957 1.00000
  Cu2 Cu 0.59976 0.59976 0.59976 1.00000
  Cu3 Cu 0.19994 0.19994 0.19994 1.00000
  Cu4 Cu 0.80015 0.80015 0.80015 1.00000
  Cu5 Cu 0.40025 0.40025 0.40025 1.00000
  Pb1 Pb 0.34987 0.34987 0.34987 1.00000
  Pb2 Pb 0.15022 0.15022 0.15022 1.00000
  Pb3 Pb 0.75038 0.75038 0.75038 1.00000
  Pb4 Pb 0.94989 0.94989 0.94989 1.00000
  Pb5 Pb 0.55005 0.55005 0.55005 1.00000
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