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YHo2TmRh4

Alexandria ALEX

Alex-ID: agm039632582 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YHo2TmRh4
Alex-ID
agm039632582
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.40
ų
Cell a
4.8543
Å
Cell b
4.8543
Å
Cell c
6.7218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2TmRh4
Y
1.00 · 12.5%
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.9030
eV/atom
Corrected total energy
-56.7213
eV
Raw total energy
-56.7213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_85_spg111

Decomposition

YHo2Rh3 HoTm2Rh3 Y2HoRh3

Computed at

2024-12-24 02:23:26

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: agm039632582).

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 agm039632582
data_agm039632582
_cell_length_a     4.85434
_cell_length_b     4.85434
_cell_length_c     6.72184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.39726
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.75050 1.00000
  Rh2 Rh 0.00000 0.50000 0.24950 1.00000
  Rh3 Rh 0.50000 0.00000 0.75050 1.00000
  Rh4 Rh 0.50000 0.00000 0.24950 1.00000
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