Navigation

HEAS Data Platform · Materials Science Database

HoEr2(InNi)3

Alexandria ALEX

Alex-ID: agm040055697 · Space group: Amm2 (#38)

Basic Information

Formula
HoEr2(InNi)3
Alex-ID
agm040055697
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
180.01
ų
Cell a
7.4626
Å
Cell b
7.4626
Å
Cell c
3.7325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2(InNi)3
Ho
1.00 · 11.1%
Er
2.00 · 22.2%
In
3.00 · 33.3%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.4943
eV/atom
Corrected total energy
-43.8131
eV
Raw total energy
-43.8131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
9.1562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

ErInNi HoInNi

Computed at

2024-11-10 11:34:07.286623

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: agm040055697).

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 agm040055697
data_agm040055697
_cell_length_a     7.46264
_cell_length_b     7.46264
_cell_length_c     3.73247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00163
_cell_volume       180.01349
_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 0.58937 0.58937 0.50000 1.00000
  Er1 Er 0.41041 0.99998 0.50000 1.00000
  Er2 Er 0.99998 0.41041 0.50000 1.00000
  In1 In 0.25581 0.25581 0.00000 1.00000
  In2 In 0.74384 0.00042 0.00000 1.00000
  In3 In 0.00042 0.74384 0.00000 1.00000
  Ni1 Ni 0.33288 0.66696 0.00000 1.00000
  Ni2 Ni 0.66696 0.33288 0.00000 1.00000
  Ni3 Ni 0.00024 0.00024 0.50000 1.00000
Get direct link