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Ca(Y3Ho4)2

Alexandria ALEX

Alex-ID: agm006014089 · Space group: R-3 (#148)

Basic Information

Formula
Ca(Y3Ho4)2
Alex-ID
agm006014089
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
480.85
ų
Cell a
6.2155
Å
Cell b
6.2155
Å
Cell c
14.8135
Å
α angle
77.89
°
β angle
77.89
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Y3Ho4)2
Ca
1.00 · 6.7%
Y
6.00 · 40.0%
Ho
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
0.0353
eV/atom
Corrected total energy
-76.8784
eV
Raw total energy
-76.8784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
21.6875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_187_spg148

Decomposition

YHo8 Y5Ho Ca

Computed at

2023-08-31 02:43:11.822317

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: agm006014089).

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 agm006014089
data_agm006014089
_cell_length_a     6.21553
_cell_length_b     6.21553
_cell_length_c     14.81346
_cell_angle_alpha  77.88976
_cell_angle_beta   77.88976
_cell_angle_gamma  60.00000
_cell_volume       480.85100
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.93183 0.59200 0.20483 1.00000
  Y2 Y 0.72865 0.06817 0.79517 1.00000
  Y3 Y 0.40800 0.72865 0.79517 1.00000
  Y4 Y 0.59200 0.27135 0.20483 1.00000
  Y5 Y 0.27135 0.93183 0.20483 1.00000
  Y6 Y 0.06817 0.40800 0.79517 1.00000
  Ho1 Ho 0.80127 0.46689 0.59786 1.00000
  Ho2 Ho 0.86602 0.19873 0.40214 1.00000
  Ho3 Ho 0.53311 0.86602 0.40214 1.00000
  Ho4 Ho 0.33334 0.33334 0.99998 1.00000
  Ho5 Ho 0.66666 0.66666 0.00002 1.00000
  Ho6 Ho 0.46689 0.13398 0.59786 1.00000
  Ho7 Ho 0.13398 0.80127 0.59786 1.00000
  Ho8 Ho 0.19873 0.53311 0.40214 1.00000
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