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Ca2Ac6Ho

Alexandria ALEX

Alex-ID: agm005685933 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2Ac6Ho
Alex-ID
agm005685933
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
407.52
ų
Cell a
5.8674
Å
Cell b
9.3540
Å
Cell c
9.3540
Å
α angle
52.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac6Ho
Ca
2.00 · 22.2%
Ac
6.00 · 66.7%
Ho
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2890
eV/atom
Formation energy
0.2890
eV/atom
Corrected total energy
-30.6325
eV
Raw total energy
-30.6325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.9161
Total magnetisation
0.0117
μB

Additional Information

Prototype ID

AB2C6_318_spg189

Decomposition

Ca Ac Ho

Computed at

2023-07-06 13:08:49.514099

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: agm005685933).

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 agm005685933
data_agm005685933
_cell_length_a     5.86737
_cell_length_b     9.35402
_cell_length_c     9.35402
_cell_angle_alpha  52.54101
_cell_angle_beta   89.99717
_cell_angle_gamma  89.99717
_cell_volume       407.51637
_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 0.50003 0.22405 0.22405 1.00000
  Ca2 Ca 0.49997 0.77595 0.77595 1.00000
  Ac1 Ac 0.00001 0.57438 0.13804 1.00000
  Ac2 Ac 0.99999 0.86196 0.42562 1.00000
  Ac3 Ac 0.99999 0.42562 0.86196 1.00000
  Ac4 Ac 0.50000 0.74544 0.25456 1.00000
  Ac5 Ac 0.00001 0.13804 0.57438 1.00000
  Ac6 Ac 0.50000 0.25456 0.74544 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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