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Y3HoTm2

Alexandria ALEX

Alex-ID: agm050529239 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Y3HoTm2
Alex-ID
agm050529239
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
380.20
ų
Cell a
5.5982
Å
Cell b
6.2624
Å
Cell c
10.8449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoTm2
Y
6.00 · 50.0%
Ho
2.00 · 16.7%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-65.8274
eV
Raw total energy
-65.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
20.1459
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_161_spg26

Decomposition

HoTm5 Y5Ho

Computed at

2025-01-25 09:19:35

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: agm050529239).

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 agm050529239
data_agm050529239
_cell_length_a     5.59816
_cell_length_b     6.26244
_cell_length_c     10.84488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.20120
_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 0.17301 0.24882 1.00000
  Y2 Y 0.00000 0.67301 0.75118 1.00000
  Y3 Y 0.50000 0.34456 0.08274 1.00000
  Y4 Y 0.00000 0.17202 0.58470 1.00000
  Y5 Y 0.50000 0.84456 0.91726 1.00000
  Y6 Y 0.00000 0.67202 0.41530 1.00000
  Ho1 Ho 0.50000 0.83832 0.58274 1.00000
  Ho2 Ho 0.50000 0.33832 0.41726 1.00000
  Tm1 Tm 0.00000 0.17815 0.91666 1.00000
  Tm2 Tm 0.50000 0.33969 0.75016 1.00000
  Tm3 Tm 0.00000 0.67815 0.08334 1.00000
  Tm4 Tm 0.50000 0.83969 0.24984 1.00000
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