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CeNd3Er8

Alexandria ALEX

Alex-ID: agm006014397 · Space group: I-42m (#121)

Basic Information

Formula
CeNd3Er8
Alex-ID
agm006014397
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
424.83
ų
Cell a
8.3326
Å
Cell b
8.3326
Å
Cell c
8.3326
Å
α angle
94.96
°
β angle
117.18
°
γ angle
117.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3Er8
Ce
1.00 · 8.3%
Nd
3.00 · 25.0%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6133
eV/atom
Formation energy
0.6093
eV/atom
Corrected total energy
-49.4424
eV
Raw total energy
-49.4424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_184_spg121

Decomposition

NdEr2 Nd2Er7 Ce

Computed at

2023-09-07 23:57:28.150824

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: agm006014397).

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 agm006014397
data_agm006014397
_cell_length_a     8.33263
_cell_length_b     8.33263
_cell_length_c     8.33263
_cell_angle_alpha  94.96127
_cell_angle_beta   117.17816
_cell_angle_gamma  117.17815
_cell_volume       424.82746
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.46392 0.20130 0.20130 1.00000
  Er2 Er 0.53608 0.73738 0.73738 1.00000
  Er3 Er 1.00000 0.79870 0.26262 1.00000
  Er4 Er 1.00000 0.26262 0.79870 1.00000
  Er5 Er 0.24920 0.35990 0.35990 1.00000
  Er6 Er 0.75080 0.11070 0.11070 1.00000
  Er7 Er 0.00000 0.64010 0.88930 1.00000
  Er8 Er 1.00000 0.88930 0.64010 1.00000
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