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CaNdSm6

Alexandria ALEX

Alex-ID: agm005777835 · Space group: C2/m (#12)

Basic Information

Formula
CaNdSm6
Alex-ID
agm005777835
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.32
ų
Cell a
5.1770
Å
Cell b
6.3368
Å
Cell c
9.6827
Å
α angle
77.53
°
β angle
74.49
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdSm6
Ca
1.00 · 12.5%
Nd
1.00 · 12.5%
Sm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
0.0524
eV/atom
Corrected total energy
-34.6961
eV
Raw total energy
-34.6961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2869
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

NdSm5 Ca Sm

Computed at

2023-07-24 16:52:05.431570

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: agm005777835).

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 agm005777835
data_agm005777835
_cell_length_a     5.17700
_cell_length_b     6.33678
_cell_length_c     9.68265
_cell_angle_alpha  77.53256
_cell_angle_beta   74.49403
_cell_angle_gamma  65.89040
_cell_volume       277.31941
_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 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.24657 0.87804 0.62885 1.00000
  Sm2 Sm 0.50164 0.24034 0.75639 1.00000
  Sm3 Sm 0.25192 0.37446 0.12170 1.00000
  Sm4 Sm 0.49836 0.75966 0.24361 1.00000
  Sm5 Sm 0.75343 0.12196 0.37115 1.00000
  Sm6 Sm 0.74808 0.62554 0.87830 1.00000
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