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CeDy2(ErSb2)3

Alexandria ALEX

Alex-ID: agm034696051 · Space group: C2/m (#12)

Basic Information

Formula
CeDy2(ErSb2)3
Alex-ID
agm034696051
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.39
ų
Cell a
9.8031
Å
Cell b
9.8031
Å
Cell c
8.7786
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2(ErSb2)3
Ce
1.00 · 8.3%
Dy
2.00 · 16.7%
Er
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.0973
eV/atom
Corrected total energy
-66.7323
eV
Raw total energy
-66.7323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.7355
Total magnetisation
0.7200
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Ce4Dy3ErSb8 DyEr3Sb4 Dy3ErSb4

Computed at

2025-01-03 10:17:26

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: agm034696051).

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 agm034696051
data_agm034696051
_cell_length_a     9.80306
_cell_length_b     9.80306
_cell_length_c     8.77861
_cell_angle_alpha  77.08863
_cell_angle_beta   102.91137
_cell_angle_gamma  154.12273
_cell_volume       358.38844
_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 0.50000 1.00000
  Dy1 Dy 0.83203 0.16797 0.16502 1.00000
  Dy2 Dy 0.16797 0.83203 0.83498 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83357 0.16643 0.66830 1.00000
  Er3 Er 0.16643 0.83357 0.33170 1.00000
  Sb1 Sb 0.33146 0.66854 0.41752 1.00000
  Sb2 Sb 0.66589 0.33411 0.08424 1.00000
  Sb3 Sb 0.66854 0.33146 0.58248 1.00000
  Sb4 Sb 0.00011 0.99989 0.75549 1.00000
  Sb5 Sb 0.99989 0.00011 0.24451 1.00000
  Sb6 Sb 0.33411 0.66589 0.91576 1.00000
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