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CaNd3Cu2

Alexandria ALEX

Alex-ID: agm005609916 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CaNd3Cu2
Alex-ID
agm005609916
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
329.02
ų
Cell a
4.9957
Å
Cell b
7.3689
Å
Cell c
8.9377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3Cu2
Ca
2.00 · 16.7%
Nd
6.00 · 50.0%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.0541
eV/atom
Corrected total energy
-49.9272
eV
Raw total energy
-49.9272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

NdCu Ca Nd

Computed at

2023-08-07 08:04:15.586131

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: agm005609916).

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 agm005609916
data_agm005609916
_cell_length_a     4.99566
_cell_length_b     7.36893
_cell_length_c     8.93768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.01976
_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 0.50000 0.51687 0.57576 1.00000
  Ca2 Ca 0.50000 0.01687 0.42424 1.00000
  Nd1 Nd 0.00000 0.48348 0.91948 1.00000
  Nd2 Nd 0.00000 0.98348 0.08052 1.00000
  Nd3 Nd 0.50000 0.64670 0.16232 1.00000
  Nd4 Nd 0.50000 0.14670 0.83768 1.00000
  Nd5 Nd 0.00000 0.35413 0.32805 1.00000
  Nd6 Nd 0.00000 0.85413 0.67195 1.00000
  Cu1 Cu 0.50000 0.75401 0.85091 1.00000
  Cu2 Cu 0.50000 0.25401 0.14909 1.00000
  Cu3 Cu 0.00000 0.24482 0.64992 1.00000
  Cu4 Cu 0.00000 0.74482 0.35008 1.00000
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