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Ca5Nd

Alexandria ALEX

Alex-ID: agm017757661 · Space group: C2/c (#15)

Basic Information

Formula
Ca5Nd
Alex-ID
agm017757661
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
485.16
ų
Cell a
10.2474
Å
Cell b
10.2474
Å
Cell c
6.5777
Å
α angle
89.28
°
β angle
90.72
°
γ angle
135.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Nd
Ca
10.00 · 83.3%
Nd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
0.0548
eV/atom
Corrected total energy
-28.9072
eV
Raw total energy
-28.9072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.4693
Total magnetisation
0.2163
μB

Additional Information

Prototype ID

AB5_1792_spg15

Decomposition

Nd Ca

Computed at

2025-04-13 13:27:45

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: agm017757661).

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 agm017757661
data_agm017757661
_cell_length_a     10.24744
_cell_length_b     10.24744
_cell_length_c     6.57769
_cell_angle_alpha  89.28242
_cell_angle_beta   90.71758
_cell_angle_gamma  135.37498
_cell_volume       485.16381
_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 0.79442 0.46310 0.91525 1.00000
  Ca2 Ca 0.53690 0.20558 0.41525 1.00000
  Ca3 Ca 0.46310 0.79442 0.58475 1.00000
  Ca4 Ca 0.20558 0.53690 0.08475 1.00000
  Ca5 Ca 0.62770 0.62770 0.25000 1.00000
  Ca6 Ca 0.37230 0.37230 0.75000 1.00000
  Ca7 Ca 0.03978 0.70966 0.41956 1.00000
  Ca8 Ca 0.70966 0.03978 0.08044 1.00000
  Ca9 Ca 0.29034 0.96022 0.91956 1.00000
  Ca10 Ca 0.96022 0.29034 0.58044 1.00000
  Nd1 Nd 0.89330 0.89330 0.75000 1.00000
  Nd2 Nd 0.10670 0.10670 0.25000 1.00000
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