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HEAS Data Platform · Materials Science Database

Er2ThNi2

Alexandria ALEX

Alex-ID: agm005978751 · Space group: C2/c (#15)

Basic Information

Formula
Er2ThNi2
Alex-ID
agm005978751
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.78
ų
Cell a
5.9137
Å
Cell b
6.2457
Å
Cell c
7.1118
Å
α angle
98.89
°
β angle
90.00
°
γ angle
118.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ThNi2
Er
4.00 · 40.0%
Th
2.00 · 20.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.3585
eV/atom
Corrected total energy
-59.8164
eV
Raw total energy
-59.8164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
8.7503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1439_spg15

Decomposition

Th ErNi

Computed at

2023-08-05 18:57:12.126468

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: agm005978751).

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 agm005978751
data_agm005978751
_cell_length_a     5.91367
_cell_length_b     6.24566
_cell_length_c     7.11182
_cell_angle_alpha  98.88937
_cell_angle_beta   90.00000
_cell_angle_gamma  118.25670
_cell_volume       227.78375
_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
  Er1 Er 0.55100 0.31722 0.15520 1.00000
  Er2 Er 0.23378 0.68278 0.34480 1.00000
  Er3 Er 0.44900 0.68278 0.84480 1.00000
  Er4 Er 0.76622 0.31722 0.65520 1.00000
  Th1 Th 0.90039 0.00000 0.25000 1.00000
  Th2 Th 0.09961 0.00000 0.75000 1.00000
  Ni1 Ni 0.71163 0.67770 0.48571 1.00000
  Ni2 Ni 0.03393 0.32230 0.01429 1.00000
  Ni3 Ni 0.28837 0.32230 0.51429 1.00000
  Ni4 Ni 0.96607 0.67770 0.98571 1.00000
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