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Ho5TmAu6

Alexandria ALEX

Alex-ID: agm006106936 · Space group: Cmmm (#65)

Basic Information

Formula
Ho5TmAu6
Alex-ID
agm006106936
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
275.26
ų
Cell a
5.0892
Å
Cell b
7.0901
Å
Cell c
8.0416
Å
α angle
90.00
°
β angle
71.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5TmAu6
Tm
1.00 · 8.3%
Au
6.00 · 50.0%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.8772
eV/atom
Corrected total energy
-57.5549
eV
Raw total energy
-57.5549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.7444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TmAu HoAu

Computed at

2023-08-27 18:51:27.213923

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: agm006106936).

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 agm006106936
data_agm006106936
_cell_length_a     5.08922
_cell_length_b     7.09014
_cell_length_c     8.04159
_cell_angle_alpha  90.00013
_cell_angle_beta   71.55277
_cell_angle_gamma  90.00043
_cell_volume       275.25632
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.83438 0.75118 0.33133 1.00000
  Au2 Au 0.83429 0.24882 0.33133 1.00000
  Au3 Au 0.50006 0.24764 0.00000 1.00000
  Au4 Au 0.49994 0.75236 1.00000 1.00000
  Au5 Au 0.16571 0.75118 0.66867 1.00000
  Au6 Au 0.16562 0.24882 0.66867 1.00000
  Ho1 Ho 0.66698 0.50000 0.66604 1.00000
  Ho2 Ho 0.33355 1.00000 0.33290 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66645 0.00000 0.66710 1.00000
  Ho5 Ho 0.33302 0.50000 0.33396 1.00000
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