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Ho4ErZn

Alexandria ALEX

Alex-ID: agm003751682 · Space group: C2/c (#15)

Basic Information

Formula
Ho4ErZn
Alex-ID
agm003751682
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.01
ų
Cell a
6.1735
Å
Cell b
8.9331
Å
Cell c
8.0134
Å
α angle
114.27
°
β angle
99.99
°
γ angle
112.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ErZn
Ho
8.00 · 66.7%
Er
2.00 · 16.7%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-48.2432
eV
Raw total energy
-48.2432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
16.2292
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Ho7Er2 Ho2Zn HoErZn2

Computed at

2022-04-19 11:31:29.959947

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: agm003751682).

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 agm003751682
data_agm003751682
_cell_length_a     6.17346
_cell_length_b     8.93308
_cell_length_c     8.01336
_cell_angle_alpha  114.26950
_cell_angle_beta   99.98651
_cell_angle_gamma  112.33087
_cell_volume       343.00874
_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 0.03899 0.16296 0.77178 1.00000
  Ho2 Ho 0.76162 0.71400 0.63360 1.00000
  Ho3 Ho 0.23279 0.60883 0.77178 1.00000
  Ho4 Ho 0.37198 0.91960 0.63360 1.00000
  Ho5 Ho 0.62802 0.08040 0.36640 1.00000
  Ho6 Ho 0.76721 0.39117 0.22822 1.00000
  Ho7 Ho 0.23838 0.28600 0.36640 1.00000
  Ho8 Ho 0.96101 0.83704 0.22822 1.00000
  Er1 Er 0.34462 0.59462 0.18924 1.00000
  Er2 Er 0.65538 0.40538 0.81076 1.00000
  Zn1 Zn 0.24995 0.99995 0.99991 1.00000
  Zn2 Zn 0.75005 0.00005 0.00009 1.00000
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