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Ho2Tm3Cu4

Alexandria ALEX

Alex-ID: agm005682490 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho2Tm3Cu4
Alex-ID
agm005682490
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
396.66
ų
Cell a
6.9767
Å
Cell b
8.3780
Å
Cell c
7.1773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm3Cu4
Ho
4.00 · 22.2%
Tm
6.00 · 33.3%
Cu
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.1779
eV/atom
Corrected total energy
-81.6252
eV
Raw total energy
-81.6252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

HoTm2Cu3 HoTm5Cu6 Ho

Computed at

2023-06-27 01:02:05.317687

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: agm005682490).

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 agm005682490
data_agm005682490
_cell_length_a     6.97674
_cell_length_b     8.37795
_cell_length_c     7.17731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.00252
_cell_volume       396.65737
_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 0.56070 0.18871 0.31989 1.00000
  Ho2 Ho 0.93930 0.81129 0.81989 1.00000
  Ho3 Ho 0.43930 0.81129 0.68011 1.00000
  Ho4 Ho 0.06070 0.18871 0.18011 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.72922 0.23502 0.82590 1.00000
  Tm4 Tm 0.77078 0.76498 0.32590 1.00000
  Tm5 Tm 0.27078 0.76498 0.17410 1.00000
  Tm6 Tm 0.22922 0.23502 0.67410 1.00000
  Cu1 Cu 0.84801 0.06562 0.53070 1.00000
  Cu2 Cu 0.65199 0.93438 0.03070 1.00000
  Cu3 Cu 0.15199 0.93438 0.46930 1.00000
  Cu4 Cu 0.34801 0.06562 0.96930 1.00000
  Cu5 Cu 0.87840 0.48966 0.12565 1.00000
  Cu6 Cu 0.62160 0.51034 0.62565 1.00000
  Cu7 Cu 0.12160 0.51034 0.87435 1.00000
  Cu8 Cu 0.37840 0.48966 0.37435 1.00000
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