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Ca5Nd3

Alexandria ALEX

Alex-ID: agm011995113 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Nd3
Alex-ID
agm011995113
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.18
ų
Cell a
12.8207
Å
Cell b
12.8207
Å
Cell c
6.7338
Å
α angle
76.52
°
β angle
76.52
°
γ angle
16.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Nd3
Ca
5.00 · 62.5%
Nd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
0.0954
eV/atom
Corrected total energy
-23.5643
eV
Raw total energy
-23.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.3977
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

A3B5_1462_spg2

Decomposition

Nd Ca

Computed at

2024-05-28 12:31:10.337712

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: agm011995113).

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 agm011995113
data_agm011995113
_cell_length_a     12.82065
_cell_length_b     12.82065
_cell_length_c     6.73382
_cell_angle_alpha  76.52206
_cell_angle_beta   76.52206
_cell_angle_gamma  16.64831
_cell_volume       308.18043
_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 0.25228 0.25228 0.75554 1.00000
  Ca2 Ca 0.74772 0.74772 0.24446 1.00000
  Ca3 Ca 0.62418 0.62418 0.69516 1.00000
  Ca4 Ca 0.50000 0.50000 0.50000 1.00000
  Ca5 Ca 0.37582 0.37582 0.30484 1.00000
  Nd1 Nd 0.12070 0.12070 0.18975 1.00000
  Nd2 Nd 0.87930 0.87930 0.81025 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
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