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Ho2ErCd2

Alexandria ALEX

Alex-ID: agm041566596 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2ErCd2
Alex-ID
agm041566596
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.49
ų
Cell a
3.6405
Å
Cell b
3.6405
Å
Cell c
10.5401
Å
α angle
80.08
°
β angle
99.92
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ErCd2
Ho
2.00 · 40.0%
Er
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.2301
eV/atom
Corrected total energy
-16.7177
eV
Raw total energy
-16.7177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Ho3Cd2 HoErCd2 HoErCd

Computed at

2025-04-15 16:48:42

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: agm041566596).

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 agm041566596
data_agm041566596
_cell_length_a     3.64053
_cell_length_b     3.64053
_cell_length_c     10.54009
_cell_angle_alpha  80.08379
_cell_angle_beta   99.91621
_cell_angle_gamma  90.01048
_cell_volume       135.48745
_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 0.81049 0.18951 0.12089 1.00000
  Ho2 Ho 0.18951 0.81049 0.87911 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.59297 0.40703 0.68563 1.00000
  Cd2 Cd 0.40703 0.59297 0.31437 1.00000
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