Navigation

HEAS Data Platform · Materials Science Database

CaHo5Mg6

Alexandria ALEX

Alex-ID: agm006113867 · Space group: Cmmm (#65)

Basic Information

Formula
CaHo5Mg6
Alex-ID
agm006113867
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
330.83
ų
Cell a
5.4052
Å
Cell b
7.5459
Å
Cell c
8.5496
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo5Mg6
Mg
6.00 · 50.0%
Ca
1.00 · 8.3%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.0625
eV/atom
Corrected total energy
-35.2118
eV
Raw total energy
-35.2118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ho3Mg2 HoMg CaMg2

Computed at

2023-08-31 18:18:46.989947

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: agm006113867).

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 agm006113867
data_agm006113867
_cell_length_a     5.40521
_cell_length_b     7.54589
_cell_length_c     8.54960
_cell_angle_alpha  90.00013
_cell_angle_beta   71.57223
_cell_angle_gamma  90.00042
_cell_volume       330.83229
_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
  Mg1 Mg 0.83185 0.74667 0.33630 1.00000
  Mg2 Mg 0.83185 0.25333 0.33630 1.00000
  Mg3 Mg 0.50001 0.25443 1.00000 1.00000
  Mg4 Mg 0.49999 0.74557 0.00000 1.00000
  Mg5 Mg 0.16815 0.74667 0.66370 1.00000
  Mg6 Mg 0.16815 0.25333 0.66370 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66590 0.50000 0.66820 1.00000
  Ho2 Ho 0.33072 0.00000 0.33857 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66928 1.00000 0.66143 1.00000
  Ho5 Ho 0.33410 0.50000 0.33180 1.00000
Get direct link