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Ho2Cd12Ag

Alexandria ALEX

Alex-ID: agm005777773 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Ho2Cd12Ag
Alex-ID
agm005777773
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
726.47
ų
Cell a
6.1613
Å
Cell b
6.1613
Å
Cell c
19.1370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Cd12Ag
Ho
4.00 · 13.3%
Cd
24.00 · 80.0%
Ag
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-0.0402
eV/atom
Corrected total energy
-47.3887
eV
Raw total energy
-47.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.9103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_70_spg125

Decomposition

HoCd6 Ho11Cd45 Cd2Ag

Computed at

2023-07-16 16:09:37.362512

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: agm005777773).

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 agm005777773
data_agm005777773
_cell_length_a     6.16131
_cell_length_b     6.16131
_cell_length_c     19.13699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       726.47420
_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 0.00000 0.25650 1.00000
  Ho2 Ho 0.00000 0.50000 0.25650 1.00000
  Ho3 Ho 0.00000 0.50000 0.74350 1.00000
  Ho4 Ho 0.50000 0.00000 0.74350 1.00000
  Cd1 Cd 0.50000 0.50000 0.80517 1.00000
  Cd2 Cd 0.00000 0.00000 0.80517 1.00000
  Cd3 Cd 0.75006 0.74994 0.90563 1.00000
  Cd4 Cd 0.25006 0.75006 0.90563 1.00000
  Cd5 Cd 0.00000 0.00000 0.33691 1.00000
  Cd6 Cd 0.24994 0.74994 0.09437 1.00000
  Cd7 Cd 0.82966 0.32966 0.56772 1.00000
  Cd8 Cd 0.50000 0.50000 0.33691 1.00000
  Cd9 Cd 0.24994 0.25006 0.90563 1.00000
  Cd10 Cd 0.74994 0.75006 0.09437 1.00000
  Cd11 Cd 0.32966 0.17034 0.56772 1.00000
  Cd12 Cd 0.67034 0.17034 0.43228 1.00000
  Cd13 Cd 0.00000 0.00000 0.66309 1.00000
  Cd14 Cd 0.17034 0.32966 0.43228 1.00000
  Cd15 Cd 0.25006 0.24994 0.09437 1.00000
  Cd16 Cd 0.82966 0.67034 0.43228 1.00000
  Cd17 Cd 0.67034 0.82966 0.56772 1.00000
  Cd18 Cd 0.00000 0.00000 0.19483 1.00000
  Cd19 Cd 0.17034 0.67034 0.56772 1.00000
  Cd20 Cd 0.50000 0.50000 0.66309 1.00000
  Cd21 Cd 0.74994 0.24994 0.90563 1.00000
  Cd22 Cd 0.50000 0.50000 0.19483 1.00000
  Cd23 Cd 0.32966 0.82966 0.43228 1.00000
  Cd24 Cd 0.75006 0.25006 0.09437 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
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