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Ca(Ho3Ga4)2

Alexandria ALEX

Alex-ID: agm072591840 · Space group: R-3 (#148)

Basic Information

Formula
Ca(Ho3Ga4)2
Alex-ID
agm072591840
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
363.23
ų
Cell a
7.4913
Å
Cell b
7.4913
Å
Cell c
7.4913
Å
α angle
70.79
°
β angle
70.79
°
γ angle
70.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ho3Ga4)2
Ca
1.00 · 6.7%
Ho
6.00 · 40.0%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
-0.4484
eV/atom
Corrected total energy
-60.4340
eV
Raw total energy
-60.4340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

HoGa Ho3Ga5 CaGa

Computed at

2024-10-05 12:27:35.188425

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: agm072591840).

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 agm072591840
data_agm072591840
_cell_length_a     7.49128
_cell_length_b     7.49128
_cell_length_c     7.49128
_cell_angle_alpha  70.79199
_cell_angle_beta   70.79199
_cell_angle_gamma  70.79199
_cell_volume       363.23159
_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
  Ho1 Ho 0.16699 0.65215 0.40433 1.00000
  Ho2 Ho 0.40433 0.16699 0.65215 1.00000
  Ho3 Ho 0.65215 0.40433 0.16699 1.00000
  Ho4 Ho 0.83301 0.34785 0.59567 1.00000
  Ho5 Ho 0.59567 0.83301 0.34785 1.00000
  Ho6 Ho 0.34785 0.59567 0.83301 1.00000
  Ga1 Ga 0.28200 0.28200 0.28200 1.00000
  Ga2 Ga 0.71800 0.71800 0.71800 1.00000
  Ga3 Ga 0.83992 0.02087 0.44984 1.00000
  Ga4 Ga 0.44984 0.83992 0.02087 1.00000
  Ga5 Ga 0.02087 0.44984 0.83992 1.00000
  Ga6 Ga 0.16008 0.97913 0.55016 1.00000
  Ga7 Ga 0.55016 0.16008 0.97913 1.00000
  Ga8 Ga 0.97913 0.55016 0.16008 1.00000
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