Navigation

HEAS Data Platform · Materials Science Database

Ac6YH8

Alexandria ALEX

Alex-ID: agm072117568 · Space group: R-3 (#148)

Basic Information

Formula
Ac6YH8
Alex-ID
agm072117568
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
341.54
ų
Cell a
7.1258
Å
Cell b
7.1258
Å
Cell c
7.1258
Å
α angle
100.38
°
β angle
100.38
°
γ angle
100.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6YH8
Ac
6.00 · 40.0%
Y
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-0.4224
eV/atom
Corrected total energy
-63.3681
eV
Raw total energy
-63.3681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9367
Total magnetisation
0.3049
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

YH2 Ac AcH2

Computed at

2024-10-06 10:39:04.989110

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: agm072117568).

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 agm072117568
data_agm072117568
_cell_length_a     7.12583
_cell_length_b     7.12583
_cell_length_c     7.12583
_cell_angle_alpha  100.37736
_cell_angle_beta   100.37736
_cell_angle_gamma  100.37736
_cell_volume       341.53726
_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
  Ac1 Ac 0.56166 0.28680 0.14066 1.00000
  Ac2 Ac 0.14066 0.56166 0.28680 1.00000
  Ac3 Ac 0.28680 0.14066 0.56166 1.00000
  Ac4 Ac 0.43834 0.71320 0.85934 1.00000
  Ac5 Ac 0.85934 0.43834 0.71320 1.00000
  Ac6 Ac 0.71320 0.85934 0.43834 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  H1 H 0.23075 0.23075 0.23075 1.00000
  H2 H 0.76925 0.76925 0.76925 1.00000
  H3 H 0.17983 0.46362 0.60510 1.00000
  H4 H 0.60510 0.17983 0.46362 1.00000
  H5 H 0.46362 0.60510 0.17983 1.00000
  H6 H 0.82017 0.53638 0.39490 1.00000
  H7 H 0.39490 0.82017 0.53638 1.00000
  H8 H 0.53638 0.39490 0.82017 1.00000
Get direct link