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Ca2Nd(DyRh2)3

Alexandria ALEX

Alex-ID: agm027890176 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Nd(DyRh2)3
Alex-ID
agm027890176
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.41
ų
Cell a
7.6842
Å
Cell b
7.6842
Å
Cell c
8.4756
Å
α angle
56.85
°
β angle
123.15
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd(DyRh2)3
Ca
2.00 · 16.7%
Nd
1.00 · 8.3%
Dy
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.6905
eV/atom
Corrected total energy
-74.9821
eV
Raw total energy
-74.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
6.8798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1451_spg1

Decomposition

CaDy5Rh6 Ca5Rh2 NdRh2 NdRh

Computed at

2025-03-25 04:50:38

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: agm027890176).

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 agm027890176
data_agm027890176
_cell_length_a     7.68415
_cell_length_b     7.68415
_cell_length_c     8.47556
_cell_angle_alpha  56.85287
_cell_angle_beta   123.14713
_cell_angle_gamma  143.12491
_cell_volume       245.40504
_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 0.82987 0.17013 0.00209 1.00000
  Ca2 Ca 0.17013 0.82987 0.99791 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.66890 0.33110 0.50733 1.00000
  Dy2 Dy 0.33110 0.66890 0.49267 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.42546 0.57454 0.26700 1.00000
  Rh2 Rh 0.24716 0.75284 0.73300 1.00000
  Rh3 Rh 0.57454 0.42546 0.73300 1.00000
  Rh4 Rh 0.08724 0.91276 0.26270 1.00000
  Rh5 Rh 0.75284 0.24716 0.26700 1.00000
  Rh6 Rh 0.91276 0.08724 0.73730 1.00000
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