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ErThZn13Ni4

Alexandria ALEX

Alex-ID: agm022061229 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
ErThZn13Ni4
Alex-ID
agm022061229
Elements
4
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
290.63
ų
Cell a
6.6649
Å
Cell b
6.6649
Å
Cell c
6.6649
Å
α angle
83.42
°
β angle
83.42
°
γ angle
83.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErThZn13Ni4
Er
1.00 · 5.3%
Th
1.00 · 5.3%
Zn
13.00 · 68.4%
Ni
4.00 · 21.1%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.2803
eV/atom
Corrected total energy
-57.0642
eV
Raw total energy
-57.0642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D13_19_spg160

Decomposition

Er2Zn13Ni4 ThZn9Ni2 ErZn3Ni2

Computed at

2025-03-29 17:23:17

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: agm022061229).

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 agm022061229
data_agm022061229
_cell_length_a     6.66487
_cell_length_b     6.66487
_cell_length_c     6.66487
_cell_angle_alpha  83.42428
_cell_angle_beta   83.42428
_cell_angle_gamma  83.42428
_cell_volume       290.62785
_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 0.34240 0.34240 0.34240 1.00000
  Th1 Th 0.67718 0.67718 0.67718 1.00000
  Zn1 Zn 0.28377 0.70758 0.00009 1.00000
  Zn2 Zn 0.00009 0.28377 0.70758 1.00000
  Zn3 Zn 0.70758 0.00009 0.28377 1.00000
  Zn4 Zn 0.00009 0.70758 0.28377 1.00000
  Zn5 Zn 0.28377 0.00009 0.70758 1.00000
  Zn6 Zn 0.70758 0.28377 0.00009 1.00000
  Zn7 Zn 0.65466 0.65466 0.15077 1.00000
  Zn8 Zn 0.15077 0.65466 0.65466 1.00000
  Zn9 Zn 0.65466 0.15077 0.65466 1.00000
  Zn10 Zn 0.34801 0.34801 0.85637 1.00000
  Zn11 Zn 0.85637 0.34801 0.34801 1.00000
  Zn12 Zn 0.34801 0.85637 0.34801 1.00000
  Zn13 Zn 0.10578 0.10578 0.10578 1.00000
  Ni1 Ni 0.99582 0.99582 0.49669 1.00000
  Ni2 Ni 0.49669 0.99582 0.99582 1.00000
  Ni3 Ni 0.99582 0.49669 0.99582 1.00000
  Ni4 Ni 0.89436 0.89436 0.89436 1.00000
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