Navigation

HEAS Data Platform · Materials Science Database

CaSm6Dy

Alexandria ALEX

Alex-ID: agm005777901 · Space group: C2/m (#12)

Basic Information

Formula
CaSm6Dy
Alex-ID
agm005777901
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.86
ų
Cell a
5.1520
Å
Cell b
6.2921
Å
Cell c
9.6383
Å
α angle
77.84
°
β angle
74.50
°
γ angle
65.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm6Dy
Ca
1.00 · 12.5%
Sm
6.00 · 75.0%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
0.0513
eV/atom
Corrected total energy
-34.5369
eV
Raw total energy
-34.5369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7784
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

Sm3Dy5 Ca Sm

Computed at

2023-07-24 16:54:51.632277

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: agm005777901).

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 agm005777901
data_agm005777901
_cell_length_a     5.15199
_cell_length_b     6.29207
_cell_length_c     9.63826
_cell_angle_alpha  77.83984
_cell_angle_beta   74.49790
_cell_angle_gamma  65.83303
_cell_volume       272.85998
_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
  Sm1 Sm 0.24601 0.87758 0.63043 1.00000
  Sm2 Sm 0.50176 0.23891 0.75759 1.00000
  Sm3 Sm 0.25236 0.37490 0.12037 1.00000
  Sm4 Sm 0.49824 0.76109 0.24241 1.00000
  Sm5 Sm 0.75399 0.12242 0.36957 1.00000
  Sm6 Sm 0.74764 0.62510 0.87963 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Get direct link