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HEAS Data Platform · Materials Science Database

Ce2Er6Ni

Alexandria ALEX

Alex-ID: agm097135409 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce2Er6Ni
Alex-ID
agm097135409
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
269.08
ų
Cell a
5.1740
Å
Cell b
5.1740
Å
Cell c
10.0513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er6Ni
Ce
2.00 · 22.2%
Er
6.00 · 66.7%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-44.7712
eV
Raw total energy
-44.7712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0308
Total magnetisation
1.6958
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Er3Ni Ce Er

Computed at

2025-04-07 02:42:41

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: agm097135409).

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 agm097135409
data_agm097135409
_cell_length_a     5.17400
_cell_length_b     5.17400
_cell_length_c     10.05131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.07594
_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
  Ce1 Ce 0.50000 0.50000 0.74280 1.00000
  Ce2 Ce 0.50000 0.50000 0.25720 1.00000
  Er1 Er 0.00000 0.00000 0.73472 1.00000
  Er2 Er 0.00000 0.00000 0.26528 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.00000 0.50000 0.00000 1.00000
  Er6 Er 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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