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Y6HoTh3

Alexandria ALEX

Alex-ID: agm005998075 · Space group: P2_1/m (#11)

Basic Information

Formula
Y6HoTh3
Alex-ID
agm005998075
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
655.02
ų
Cell a
3.5019
Å
Cell b
13.2144
Å
Cell c
14.2807
Å
α angle
82.39
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HoTh3
Y
12.00 · 60.0%
Ho
2.00 · 10.0%
Th
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
0.1023
eV/atom
Corrected total energy
-129.2022
eV
Raw total energy
-129.2022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
31.9661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_705_spg11

Decomposition

Ho2Th Y5Ho Y2Th

Computed at

2023-10-16 23:39:49

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: agm005998075).

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 agm005998075
data_agm005998075
_cell_length_a     3.50187
_cell_length_b     13.21435
_cell_length_c     14.28073
_cell_angle_alpha  82.39364
_cell_angle_beta   90.01108
_cell_angle_gamma  89.99757
_cell_volume       655.02437
_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 0.24960 0.37270 0.51990 1.00000
  Y2 Y 0.75040 0.62730 0.48010 1.00000
  Y3 Y 0.25006 0.93633 0.09773 1.00000
  Y4 Y 0.74994 0.06367 0.90227 1.00000
  Y5 Y 0.25008 0.87747 0.49935 1.00000
  Y6 Y 0.74992 0.12253 0.50065 1.00000
  Y7 Y 0.25023 0.77595 0.29656 1.00000
  Y8 Y 0.74977 0.22405 0.70344 1.00000
  Y9 Y 0.24991 0.57474 0.89925 1.00000
  Y10 Y 0.75009 0.42526 0.10075 1.00000
  Y11 Y 0.25015 0.25629 0.29513 1.00000
  Y12 Y 0.74985 0.74371 0.70487 1.00000
  Ho1 Ho 0.24989 0.31468 0.89473 1.00000
  Ho2 Ho 0.75011 0.68532 0.10527 1.00000
  Th1 Th 0.24987 0.99203 0.70244 1.00000
  Th2 Th 0.75013 0.00797 0.29756 1.00000
  Th3 Th 0.25037 0.52215 0.28811 1.00000
  Th4 Th 0.74963 0.47785 0.71189 1.00000
  Th5 Th 0.24995 0.82554 0.89803 1.00000
  Th6 Th 0.75005 0.17446 0.10197 1.00000
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