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Ho3TmAu4

Alexandria ALEX

Alex-ID: agm057986542 · Space group: Pmm2 (#25)

Basic Information

Formula
Ho3TmAu4
Alex-ID
agm057986542
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
188.50
ų
Cell a
3.6810
Å
Cell b
4.6725
Å
Cell c
10.9594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmAu4
Ho
3.00 · 37.5%
Tm
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.8910
eV/atom
Corrected total energy
-38.4442
eV
Raw total energy
-38.4442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
6.0839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

TmAu HoAu

Computed at

2024-10-26 23:35:28.168412

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: agm057986542).

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 agm057986542
data_agm057986542
_cell_length_a     3.68103
_cell_length_b     4.67252
_cell_length_c     10.95943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.49888
_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 0.50000 0.50000 0.86089 1.00000
  Ho2 Ho 0.50000 0.00000 0.13987 1.00000
  Ho3 Ho 0.00000 0.00000 0.63821 1.00000
  Tm1 Tm 0.00000 0.50000 0.36143 1.00000
  Au1 Au 0.00000 0.50000 0.09030 1.00000
  Au2 Au 0.50000 0.50000 0.58768 1.00000
  Au3 Au 0.50000 0.00000 0.41043 1.00000
  Au4 Au 0.00000 0.00000 0.91118 1.00000
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