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Ce3Er

Alexandria ALEX

Alex-ID: agm010187151 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce3Er
Alex-ID
agm010187151
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
461.50
ų
Cell a
6.9056
Å
Cell b
6.9056
Å
Cell c
11.1746
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er
Ce
12.00 · 75.0%
Er
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
0.1186
eV/atom
Corrected total energy
-87.5602
eV
Raw total energy
-87.5602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
48.9337
Total magnetisation
6.3288
μB

Additional Information

Prototype ID

AB3_1085_spg194

Decomposition

Er Ce

Computed at

2025-04-06 13:20:27

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: agm010187151).

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 agm010187151
data_agm010187151
_cell_length_a     6.90561
_cell_length_b     6.90561
_cell_length_c     11.17464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       461.49586
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.16800 0.33599 0.25000 1.00000
  Ce4 Ce 0.16800 0.83200 0.25000 1.00000
  Ce5 Ce 0.33599 0.16800 0.75000 1.00000
  Ce6 Ce 0.50000 0.00000 0.50000 1.00000
  Ce7 Ce 0.50000 0.00000 0.00000 1.00000
  Ce8 Ce 0.50000 0.50000 0.50000 1.00000
  Ce9 Ce 0.50000 0.50000 0.00000 1.00000
  Ce10 Ce 0.66401 0.83200 0.25000 1.00000
  Ce11 Ce 0.83200 0.16800 0.75000 1.00000
  Ce12 Ce 0.83200 0.66401 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.33333 0.66667 0.75000 1.00000
  Er4 Er 0.66667 0.33333 0.25000 1.00000
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