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CeDy2(TmNp)2

Alexandria ALEX

Alex-ID: agm011521271 · Space group: C2/m (#12)

Basic Information

Formula
CeDy2(TmNp)2
Alex-ID
agm011521271
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.33
ų
Cell a
8.4160
Å
Cell b
8.4160
Å
Cell c
8.4142
Å
α angle
60.11
°
β angle
60.11
°
γ angle
22.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2(TmNp)2
Ce
1.00 · 14.3%
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%
Np
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3474
eV/atom
Formation energy
0.3442
eV/atom
Corrected total energy
-47.5563
eV
Raw total energy
-47.5563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.0123
Total magnetisation
9.1867
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

Dy5Tm DyTm5 Ce Np

Computed at

2024-06-24 11:21:38.858797

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: agm011521271).

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 agm011521271
data_agm011521271
_cell_length_a     8.41604
_cell_length_b     8.41604
_cell_length_c     8.41418
_cell_angle_alpha  60.10522
_cell_angle_beta   60.10522
_cell_angle_gamma  22.73419
_cell_volume       198.33437
_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 0.50000 1.00000
  Dy1 Dy 0.92572 0.92572 0.93541 1.00000
  Dy2 Dy 0.07428 0.07428 0.06459 1.00000
  Tm1 Tm 0.35472 0.35472 0.35228 1.00000
  Tm2 Tm 0.64528 0.64528 0.64772 1.00000
  Np1 Np 0.29383 0.29383 0.80469 1.00000
  Np2 Np 0.70617 0.70617 0.19531 1.00000
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