Navigation

HEAS Data Platform · Materials Science Database

Ce2Pr3Y6Er

Alexandria ALEX

Alex-ID: agm004633481 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr3Y6Er
Alex-ID
agm004633481
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.82
ų
Cell a
6.2343
Å
Cell b
6.2343
Å
Cell c
11.8520
Å
α angle
95.02
°
β angle
95.02
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr3Y6Er
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
Y
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
0.0461
eV/atom
Corrected total energy
-69.0074
eV
Raw total energy
-69.0073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
20.7959
Total magnetisation
1.9974
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Ce PrY2 Pr YEr5

Computed at

2022-06-30 20:03:52.403330

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: agm004633481).

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 agm004633481
data_agm004633481
_cell_length_a     6.23432
_cell_length_b     6.23432
_cell_length_c     11.85202
_cell_angle_alpha  95.02321
_cell_angle_beta   95.02321
_cell_angle_gamma  119.98855
_cell_volume       392.81658
_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 0.33363 0.66637 0.00000 1.00000
  Ce2 Ce 0.66637 0.33363 0.00000 1.00000
  Pr1 Pr 0.16601 0.83399 0.50000 1.00000
  Pr2 Pr 0.83399 0.16601 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.91833 0.58318 0.75523 1.00000
  Y2 Y 0.74651 0.74651 0.24494 1.00000
  Y3 Y 0.08167 0.41682 0.24477 1.00000
  Y4 Y 0.58318 0.91833 0.75523 1.00000
  Y5 Y 0.25349 0.25349 0.75506 1.00000
  Y6 Y 0.41682 0.08167 0.24477 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link