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Ac(YHo6)2

Alexandria ALEX

Alex-ID: agm005774643 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac(YHo6)2
Alex-ID
agm005774643
Elements
3
Sites
30
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
973.96
ų
Cell a
6.6344
Å
Cell b
6.6344
Å
Cell c
24.8964
Å
α angle
83.31
°
β angle
83.31
°
γ angle
114.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(YHo6)2
Ac
2.00 · 6.7%
Y
4.00 · 13.3%
Ho
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
0.1124
eV/atom
Corrected total energy
-140.5815
eV
Raw total energy
-140.5815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
45.8349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

YHo8 Y5Ho Ac

Computed at

2023-07-18 13:22:35.697470

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: agm005774643).

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 agm005774643
data_agm005774643
_cell_length_a     6.63438
_cell_length_b     6.63438
_cell_length_c     24.89636
_cell_angle_alpha  83.30516
_cell_angle_beta   83.30516
_cell_angle_gamma  114.47060
_cell_volume       973.96297
_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 0.49996 0.99996 1.00000 1.00000
  Ac2 Ac 0.00004 0.50004 0.00000 1.00000
  Y1 Y 0.54288 0.04288 0.27510 1.00000
  Y2 Y 0.04301 0.54301 0.27512 1.00000
  Y3 Y 0.95712 0.45712 0.72490 1.00000
  Y4 Y 0.45699 0.95699 0.72488 1.00000
  Ho1 Ho 0.40472 0.40472 0.79526 1.00000
  Ho2 Ho 0.90472 0.90472 0.79526 1.00000
  Ho3 Ho 0.56073 0.56065 0.92092 1.00000
  Ho4 Ho 0.10834 0.60834 0.85723 1.00000
  Ho5 Ho 0.00032 0.00046 0.33259 1.00000
  Ho6 Ho 0.39166 0.89166 0.14277 1.00000
  Ho7 Ho 0.81999 0.31999 0.57302 1.00000
  Ho8 Ho 0.50046 0.50032 0.33259 1.00000
  Ho9 Ho 0.06065 0.06073 0.92092 1.00000
  Ho10 Ho 0.93927 0.93935 0.07908 1.00000
  Ho11 Ho 0.33370 0.33350 0.55440 1.00000
  Ho12 Ho 0.68001 0.18001 0.42698 1.00000
  Ho13 Ho 0.99954 0.99968 0.66741 1.00000
  Ho14 Ho 0.16630 0.16650 0.44560 1.00000
  Ho15 Ho 0.43935 0.43927 0.07908 1.00000
  Ho16 Ho 0.66650 0.66630 0.44560 1.00000
  Ho17 Ho 0.83350 0.83370 0.55440 1.00000
  Ho18 Ho 0.09528 0.09528 0.20474 1.00000
  Ho19 Ho 0.31966 0.81966 0.57322 1.00000
  Ho20 Ho 0.49968 0.49954 0.66741 1.00000
  Ho21 Ho 0.60828 0.10828 0.85723 1.00000
  Ho22 Ho 0.59528 0.59528 0.20474 1.00000
  Ho23 Ho 0.18034 0.68034 0.42678 1.00000
  Ho24 Ho 0.89172 0.39172 0.14277 1.00000
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