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CeDy2Tm3

Alexandria ALEX

Alex-ID: agm041978604 · Space group: Pnnm (#58)

Basic Information

Formula
CeDy2Tm3
Alex-ID
agm041978604
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
365.34
ų
Cell a
5.5495
Å
Cell b
6.8157
Å
Cell c
9.6590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2Tm3
Ce
2.00 · 16.7%
Dy
4.00 · 33.3%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
0.0954
eV/atom
Corrected total energy
-55.9672
eV
Raw total energy
-55.9672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.3336
Total magnetisation
1.9566
μB

Additional Information

Prototype ID

AB2C3_2325_spg58

Decomposition

Dy5Tm DyTm5 Ce

Computed at

2025-04-13 14:10:31

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: agm041978604).

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 agm041978604
data_agm041978604
_cell_length_a     5.54952
_cell_length_b     6.81570
_cell_length_c     9.65900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.34056
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.74719 0.33301 1.00000
  Dy2 Dy 0.50000 0.75281 0.83301 1.00000
  Dy3 Dy 0.50000 0.24719 0.16699 1.00000
  Dy4 Dy 0.00000 0.25281 0.66699 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.25081 0.33324 1.00000
  Tm4 Tm 0.00000 0.74919 0.66676 1.00000
  Tm5 Tm 0.50000 0.24919 0.83324 1.00000
  Tm6 Tm 0.50000 0.75081 0.16676 1.00000
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