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Ho3ErNi

Alexandria ALEX

Alex-ID: agm005750089 · Space group: Cm (#8)

Basic Information

Formula
Ho3ErNi
Alex-ID
agm005750089
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
266.44
ų
Cell a
3.6177
Å
Cell b
6.3860
Å
Cell c
12.3132
Å
α angle
78.92
°
β angle
81.55
°
γ angle
73.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ErNi
Ho
6.00 · 60.0%
Er
2.00 · 20.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.1785
eV/atom
Corrected total energy
-49.9497
eV
Raw total energy
-49.9497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
12.8663
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC3_389_spg8

Decomposition

HoEr2Ni Ho7Er2 Ho3Ni

Computed at

2023-07-04 23:41:17.338179

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: agm005750089).

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 agm005750089
data_agm005750089
_cell_length_a     3.61769
_cell_length_b     6.38602
_cell_length_c     12.31324
_cell_angle_alpha  78.92370
_cell_angle_beta   81.55254
_cell_angle_gamma  73.54568
_cell_volume       266.44071
_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 0.46194 0.94274 0.13337 1.00000
  Ho2 Ho 0.75064 0.72351 0.77521 1.00000
  Ho3 Ho 0.11306 0.17097 0.60292 1.00000
  Ho4 Ho 0.98365 0.14760 0.88509 1.00000
  Ho5 Ho 0.80355 0.02487 0.36802 1.00000
  Ho6 Ho 0.40889 0.64269 0.53953 1.00000
  Er1 Er 0.09935 0.49654 0.30477 1.00000
  Er2 Er 0.22822 0.51959 0.02397 1.00000
  Ni1 Ni 0.76700 0.30008 0.16591 1.00000
  Ni2 Ni 0.44446 0.36829 0.74280 1.00000
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