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CaNd3Sm

Alexandria ALEX

Alex-ID: agm005732002 · Space group: Cmmm (#65)

Basic Information

Formula
CaNd3Sm
Alex-ID
agm005732002
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
366.06
ų
Cell a
6.3707
Å
Cell b
6.3707
Å
Cell c
11.4778
Å
α angle
89.99
°
β angle
89.99
°
γ angle
128.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3Sm
Ca
2.00 · 20.0%
Nd
6.00 · 60.0%
Sm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
0.1655
eV/atom
Corrected total energy
-40.4305
eV
Raw total energy
-40.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
15.5335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5324_spg63

Decomposition

Nd3Sm5 Ca Nd

Computed at

2023-07-07 13:29:11.812279

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: agm005732002).

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 agm005732002
data_agm005732002
_cell_length_a     6.37068
_cell_length_b     6.37068
_cell_length_c     11.47780
_cell_angle_alpha  89.99487
_cell_angle_beta   89.99488
_cell_angle_gamma  128.20328
_cell_volume       366.06174
_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 0.65608 0.34392 0.50000 1.00000
  Ca2 Ca 0.34392 0.65608 0.50000 1.00000
  Nd1 Nd 0.65297 0.34659 0.19411 1.00000
  Nd2 Nd 0.00027 0.00027 0.68714 1.00000
  Nd3 Nd 0.65341 0.34703 0.80589 1.00000
  Nd4 Nd 0.34659 0.65297 0.19411 1.00000
  Nd5 Nd 0.99973 0.99973 0.31286 1.00000
  Nd6 Nd 0.34703 0.65341 0.80589 1.00000
  Sm1 Sm 0.86174 0.13826 0.00000 1.00000
  Sm2 Sm 0.13826 0.86174 1.00000 1.00000
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