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Ba2Ho(Mg4Cd)3

Alexandria ALEX

Alex-ID: agm004499282 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ho(Mg4Cd)3
Alex-ID
agm004499282
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
572.39
ų
Cell a
9.8654
Å
Cell b
9.8654
Å
Cell c
9.8654
Å
α angle
53.30
°
β angle
53.30
°
γ angle
53.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ho(Mg4Cd)3
Ba
2.00 · 11.1%
Ho
1.00 · 5.6%
Mg
12.00 · 66.7%
Cd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.3235
eV/atom
Formation energy
0.1760
eV/atom
Corrected total energy
-27.1622
eV
Raw total energy
-27.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

BaMg9Cd2 HoMgCd2 Ba2Mg17 BaCd

Computed at

2022-06-20 10:15:02.319613

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: agm004499282).

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 agm004499282
data_agm004499282
_cell_length_a     9.86537
_cell_length_b     9.86537
_cell_length_c     9.86537
_cell_angle_alpha  53.29815
_cell_angle_beta   53.29815
_cell_angle_gamma  53.29815
_cell_volume       572.38845
_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
  Ba1 Ba 0.58228 0.58228 0.58228 1.00000
  Ba2 Ba 0.41772 0.41772 0.41772 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.21495 0.21495 0.86983 1.00000
  Mg2 Mg 0.82829 0.82829 0.45184 1.00000
  Mg3 Mg 0.45184 0.82829 0.82829 1.00000
  Mg4 Mg 0.86983 0.21495 0.21495 1.00000
  Mg5 Mg 0.82829 0.45184 0.82829 1.00000
  Mg6 Mg 0.21495 0.86983 0.21495 1.00000
  Mg7 Mg 0.78505 0.78505 0.13017 1.00000
  Mg8 Mg 0.17171 0.17171 0.54816 1.00000
  Mg9 Mg 0.54816 0.17171 0.17171 1.00000
  Mg10 Mg 0.13017 0.78505 0.78505 1.00000
  Mg11 Mg 0.17171 0.54816 0.17171 1.00000
  Mg12 Mg 0.78505 0.13017 0.78505 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
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