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Y2Ho5TmTh

Alexandria ALEX

Alex-ID: agm005154357 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2Ho5TmTh
Alex-ID
agm005154357
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
587.05
ų
Cell a
5.6708
Å
Cell b
11.0681
Å
Cell c
9.6759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho5TmTh
Y
4.00 · 22.2%
Ho
10.00 · 55.6%
Tm
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
0.1653
eV/atom
Corrected total energy
-92.4490
eV
Raw total energy
-92.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
26.3235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

HoTm2 Ho2Th Ho7Tm2 Y5Ho

Computed at

2023-01-19 14:44:20.494518

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: agm005154357).

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 agm005154357
data_agm005154357
_cell_length_a     5.67083
_cell_length_b     11.06811
_cell_length_c     9.67591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.84344
_cell_volume       587.04506
_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 0.88513 0.77025 0.82718 1.00000
  Y2 Y 0.12922 0.25844 0.71130 1.00000
  Y3 Y 0.11487 0.22975 0.32718 1.00000
  Y4 Y 0.87078 0.74156 0.21130 1.00000
  Ho1 Ho 0.39821 0.79641 0.04092 1.00000
  Ho2 Ho 0.72914 0.45827 0.82563 1.00000
  Ho3 Ho 0.46972 0.93943 0.74266 1.00000
  Ho4 Ho 0.30423 0.60846 0.71722 1.00000
  Ho5 Ho 0.98494 0.96987 0.51739 1.00000
  Ho6 Ho 0.60179 0.20359 0.54092 1.00000
  Ho7 Ho 0.27086 0.54173 0.32563 1.00000
  Ho8 Ho 0.53028 0.06057 0.24266 1.00000
  Ho9 Ho 0.69577 0.39154 0.21722 1.00000
  Ho10 Ho 0.01506 0.03013 0.01739 1.00000
  Tm1 Tm 0.80909 0.61818 0.51686 1.00000
  Tm2 Tm 0.19091 0.38182 0.01686 1.00000
  Th1 Th 0.59548 0.19096 0.92482 1.00000
  Th2 Th 0.40452 0.80904 0.42482 1.00000
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