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Ca2(NdSm)5

Alexandria ALEX

Alex-ID: agm005654896 · Space group: C2/m (#12)

Basic Information

Formula
Ca2(NdSm)5
Alex-ID
agm005654896
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.96
ų
Cell a
5.2085
Å
Cell b
8.2295
Å
Cell c
11.0645
Å
α angle
72.54
°
β angle
76.39
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(NdSm)5
Ca
2.00 · 16.7%
Nd
5.00 · 41.7%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0554
eV/atom
Corrected total energy
-50.8189
eV
Raw total energy
-50.8189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
18.3579
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Nd3Sm5 Ca Nd

Computed at

2023-06-18 21:00:18.460092

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: agm005654896).

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 agm005654896
data_agm005654896
_cell_length_a     5.20850
_cell_length_b     8.22949
_cell_length_c     11.06448
_cell_angle_alpha  72.53959
_cell_angle_beta   76.38656
_cell_angle_gamma  71.55143
_cell_volume       423.95895
_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 0.91688 0.41687 0.74937 1.00000
  Ca2 Ca 0.08312 0.58313 0.25063 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.33465 0.32687 0.00383 1.00000
  Nd3 Nd 0.41196 0.92498 0.25111 1.00000
  Nd4 Nd 0.58804 0.07502 0.74889 1.00000
  Nd5 Nd 0.66535 0.67313 0.99617 1.00000
  Sm1 Sm 0.82807 0.84267 0.50120 1.00000
  Sm2 Sm 0.24572 0.75918 0.74938 1.00000
  Sm3 Sm 0.75428 0.24082 0.25062 1.00000
  Sm4 Sm 0.17193 0.15733 0.49880 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
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