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Ce2Dy3Ho

Alexandria ALEX

Alex-ID: agm040580145 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Dy3Ho
Alex-ID
agm040580145
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
370.11
ų
Cell a
7.8596
Å
Cell b
7.8596
Å
Cell c
9.9688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy3Ho
Ce
4.00 · 33.3%
Dy
6.00 · 50.0%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
0.0821
eV/atom
Corrected total energy
-59.5298
eV
Raw total energy
-59.5298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
26.3367
Total magnetisation
3.0484
μB

Additional Information

Prototype ID

AB2C3_5139_spg12

Decomposition

Dy5Ho Dy2Ho7 Ce

Computed at

2025-04-13 14:26:06

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: agm040580145).

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 agm040580145
data_agm040580145
_cell_length_a     7.85957
_cell_length_b     7.85957
_cell_length_c     9.96882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05730
_cell_volume       370.10719
_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
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.33217 0.66783 0.50000 1.00000
  Ce4 Ce 0.66783 0.33217 0.50000 1.00000
  Dy1 Dy 0.83446 0.16554 0.74662 1.00000
  Dy2 Dy 0.50000 0.50000 0.25192 1.00000
  Dy3 Dy 0.16554 0.83446 0.25338 1.00000
  Dy4 Dy 0.83446 0.16554 0.25338 1.00000
  Dy5 Dy 0.16554 0.83446 0.74662 1.00000
  Dy6 Dy 0.50000 0.50000 0.74808 1.00000
  Ho1 Ho 0.33391 0.66609 0.00000 1.00000
  Ho2 Ho 0.66609 0.33391 0.00000 1.00000
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