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Ca2Nd8Dy3

Alexandria ALEX

Alex-ID: agm005607014 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Nd8Dy3
Alex-ID
agm005607014
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.11
ų
Cell a
6.4703
Å
Cell b
7.9344
Å
Cell c
10.0649
Å
α angle
113.21
°
β angle
78.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd8Dy3
Ca
2.00 · 15.4%
Nd
8.00 · 61.5%
Dy
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1961
eV/atom
Formation energy
0.1947
eV/atom
Corrected total energy
-53.4632
eV
Raw total energy
-53.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_313_spg12

Decomposition

Nd3Dy5 Ca Nd

Computed at

2023-06-15 14:26:04.361480

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: agm005607014).

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 agm005607014
data_agm005607014
_cell_length_a     6.47030
_cell_length_b     7.93439
_cell_length_c     10.06488
_cell_angle_alpha  113.21373
_cell_angle_beta   78.26974
_cell_angle_gamma  90.00000
_cell_volume       463.11235
_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 0.72662 0.65323 0.30646 1.00000
  Ca2 Ca 0.27338 0.34677 0.69354 1.00000
  Nd1 Nd 0.71930 0.45763 0.91527 1.00000
  Nd2 Nd 0.28070 0.54237 0.08473 1.00000
  Nd3 Nd 0.27970 0.82962 0.65924 1.00000
  Nd4 Nd 0.72030 0.17038 0.34076 1.00000
  Nd5 Nd 0.22173 0.95297 0.34632 1.00000
  Nd6 Nd 0.22173 0.39335 0.34632 1.00000
  Nd7 Nd 0.77827 0.60665 0.65368 1.00000
  Nd8 Nd 0.77827 0.04703 0.65368 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.19563 0.00000 1.00000
  Dy3 Dy 1.00000 0.80437 1.00000 1.00000
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