Navigation

HEAS Data Platform · Materials Science Database

Y6Ho5Th2

Alexandria ALEX

Alex-ID: agm005653632 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Y6Ho5Th2
Alex-ID
agm005653632
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
846.04
ų
Cell a
3.5770
Å
Cell b
11.6429
Å
Cell c
20.3150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ho5Th2
Y
12.00 · 46.2%
Ho
10.00 · 38.5%
Th
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
0.1172
eV/atom
Corrected total energy
-149.9850
eV
Raw total energy
-149.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.6734
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Ho2Th Y5Ho Y2Th

Computed at

2023-06-21 05:41:57.149801

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: agm005653632).

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 agm005653632
data_agm005653632
_cell_length_a     3.57695
_cell_length_b     11.64291
_cell_length_c     20.31499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       846.04156
_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 0.07612 0.35992 1.00000
  Y2 Y 0.00000 0.92388 0.64008 1.00000
  Y3 Y 0.00000 0.57612 0.14008 1.00000
  Y4 Y 0.00000 0.42388 0.85992 1.00000
  Y5 Y 0.50000 0.32070 0.12624 1.00000
  Y6 Y 0.50000 0.67930 0.87376 1.00000
  Y7 Y 0.50000 0.82070 0.37376 1.00000
  Y8 Y 0.50000 0.17930 0.62624 1.00000
  Y9 Y 0.00000 0.56549 0.42730 1.00000
  Y10 Y 0.00000 0.43451 0.57270 1.00000
  Y11 Y 0.00000 0.06549 0.07270 1.00000
  Y12 Y 0.00000 0.93451 0.92730 1.00000
  Ho1 Ho 0.50000 0.30230 0.43663 1.00000
  Ho2 Ho 0.50000 0.69770 0.56337 1.00000
  Ho3 Ho 0.50000 0.80230 0.06337 1.00000
  Ho4 Ho 0.50000 0.19770 0.93663 1.00000
  Ho5 Ho 0.50000 0.59017 0.28294 1.00000
  Ho6 Ho 0.50000 0.40983 0.71706 1.00000
  Ho7 Ho 0.50000 0.09017 0.21706 1.00000
  Ho8 Ho 0.50000 0.90983 0.78294 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.32979 0.27573 1.00000
  Th2 Th 0.00000 0.67021 0.72427 1.00000
  Th3 Th 0.00000 0.82979 0.22427 1.00000
  Th4 Th 0.00000 0.17021 0.77573 1.00000
Get direct link