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Li4Ca8Ho

Alexandria ALEX

Alex-ID: agm097654075 · Space group: Cm (#8)

Basic Information

Formula
Li4Ca8Ho
Alex-ID
agm097654075
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
448.78
ų
Cell a
3.7104
Å
Cell b
10.1827
Å
Cell c
12.3956
Å
α angle
75.92
°
β angle
98.59
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ca8Ho
Li
4.00 · 30.8%
Ca
8.00 · 61.5%
Ho
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
0.0810
eV/atom
Corrected total energy
-27.1974
eV
Raw total energy
-27.1974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_264_spg8

Decomposition

Li2Ca Ca Ho

Computed at

2025-06-16 11:05:09

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: agm097654075).

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 agm097654075
data_agm097654075
_cell_length_a     3.71037
_cell_length_b     10.18271
_cell_length_c     12.39560
_cell_angle_alpha  75.92093
_cell_angle_beta   98.58626
_cell_angle_gamma  89.79905
_cell_volume       448.77892
_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
  Li1 Li 0.84644 0.78299 0.07075 1.00000
  Li2 Li 0.31371 0.60424 0.00570 1.00000
  Li3 Li 0.06382 0.42027 0.51168 1.00000
  Li4 Li 0.09061 0.96700 0.56895 1.00000
  Ca1 Ca 0.85663 0.31526 0.09601 1.00000
  Ca2 Ca 0.45166 0.57498 0.27500 1.00000
  Ca3 Ca 0.57265 0.69579 0.53747 1.00000
  Ca4 Ca 0.65713 0.18127 0.69889 1.00000
  Ca5 Ca 0.93787 0.93493 0.26623 1.00000
  Ca6 Ca 0.49707 0.20181 0.38763 1.00000
  Ca7 Ca 0.20723 0.45260 0.80244 1.00000
  Ca8 Ca 0.71076 0.81492 0.80627 1.00000
  Ho1 Ho 0.29445 0.05395 0.97299 1.00000
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