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CaNd3(DySe3)2

Alexandria ALEX

Alex-ID: agm004607222 · Space group: C2/m (#12)

Basic Information

Formula
CaNd3(DySe3)2
Alex-ID
agm004607222
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.74
ų
Cell a
7.1633
Å
Cell b
7.1633
Å
Cell c
7.3231
Å
α angle
99.33
°
β angle
99.33
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3(DySe3)2
Ca
1.00 · 8.3%
Nd
3.00 · 25.0%
Dy
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.8285
eV/atom
Corrected total energy
-68.4120
eV
Raw total energy
-68.4120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NdDy4Se5 Nd4DySe5 CaSe

Computed at

2022-06-26 16:29:25.670182

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: agm004607222).

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 agm004607222
data_agm004607222
_cell_length_a     7.16330
_cell_length_b     7.16330
_cell_length_c     7.32306
_cell_angle_alpha  99.33188
_cell_angle_beta   99.33188
_cell_angle_gamma  120.02554
_cell_volume       307.74215
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.16443 0.83557 0.50000 1.00000
  Nd2 Nd 0.83557 0.16443 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33296 0.66704 0.00000 1.00000
  Dy2 Dy 0.66704 0.33296 0.00000 1.00000
  Se1 Se 0.92082 0.58578 0.76209 1.00000
  Se2 Se 0.74325 0.74325 0.23375 1.00000
  Se3 Se 0.07918 0.41422 0.23791 1.00000
  Se4 Se 0.58578 0.92082 0.76209 1.00000
  Se5 Se 0.25675 0.25675 0.76625 1.00000
  Se6 Se 0.41422 0.07918 0.23791 1.00000
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