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Ce2Dy2Er7

Alexandria ALEX

Alex-ID: agm005570087 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy2Er7
Alex-ID
agm005570087
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.67
ų
Cell a
7.9411
Å
Cell b
7.9411
Å
Cell c
5.9155
Å
α angle
74.53
°
β angle
74.53
°
γ angle
92.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy2Er7
Ce
2.00 · 18.2%
Dy
2.00 · 18.2%
Er
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2117
eV/atom
Formation energy
0.2081
eV/atom
Corrected total energy
-50.7263
eV
Raw total energy
-50.7263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3448
Total magnetisation
0.0098
μB

Additional Information

Prototype ID

A2B2C7_242_spg12

Decomposition

Dy5Er4 DyEr5 Ce

Computed at

2023-06-08 16:10:18.809218

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: agm005570087).

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 agm005570087
data_agm005570087
_cell_length_a     7.94105
_cell_length_b     7.94105
_cell_length_c     5.91552
_cell_angle_alpha  74.53080
_cell_angle_beta   74.53080
_cell_angle_gamma  92.71158
_cell_volume       343.66808
_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 0.21449 0.78551 0.50000 1.00000
  Ce2 Ce 0.78551 0.21449 0.50000 1.00000
  Dy1 Dy 0.77020 0.77020 0.58797 1.00000
  Dy2 Dy 0.22980 0.22980 0.41203 1.00000
  Er1 Er 0.59082 0.06555 0.17215 1.00000
  Er2 Er 0.93445 0.40918 0.82785 1.00000
  Er3 Er 0.40918 0.93445 0.82785 1.00000
  Er4 Er 0.06555 0.59082 0.17215 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Er6 Er 0.40650 0.40650 0.80624 1.00000
  Er7 Er 0.59350 0.59350 0.19376 1.00000
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