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Ho3Mg2Cd7

Alexandria ALEX

Alex-ID: agm005604339 · Space group: Pmmm (#47)

Basic Information

Formula
Ho3Mg2Cd7
Alex-ID
agm005604339
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
300.11
ų
Cell a
4.7176
Å
Cell b
5.1528
Å
Cell c
12.3456
Å
α angle
90.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Mg2Cd7
Ho
3.00 · 25.0%
Mg
2.00 · 16.7%
Cd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-0.1200
eV/atom
Corrected total energy
-24.8299
eV
Raw total energy
-24.8299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

HoCd3 HoMgCd2

Computed at

2023-06-13 11:31:05.329740

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: agm005604339).

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 agm005604339
data_agm005604339
_cell_length_a     4.71763
_cell_length_b     5.15284
_cell_length_c     12.34560
_cell_angle_alpha  90.12537
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.11088
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00238 0.32828 1.00000
  Ho3 Ho 0.00000 0.99762 0.67172 1.00000
  Mg1 Mg 0.50000 0.50329 0.28858 1.00000
  Mg2 Mg 0.50000 0.49671 0.71142 1.00000
  Cd1 Cd 0.50000 0.24973 0.49903 1.00000
  Cd2 Cd 0.50000 0.75027 0.50097 1.00000
  Cd3 Cd 0.00000 0.50116 0.16041 1.00000
  Cd4 Cd 0.00000 0.00000 0.00000 1.00000
  Cd5 Cd 0.00000 0.49884 0.83959 1.00000
  Cd6 Cd 0.50000 0.99839 0.84504 1.00000
  Cd7 Cd 0.50000 0.00161 0.15496 1.00000
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