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Ca2Sm(ZnSb2)2

Alexandria ALEX

Alex-ID: agm011470102 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Sm(ZnSb2)2
Alex-ID
agm011470102
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.54
ų
Cell a
8.4074
Å
Cell b
8.4074
Å
Cell c
7.3522
Å
α angle
67.91
°
β angle
67.91
°
γ angle
31.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm(ZnSb2)2
Ca
2.00 · 22.2%
Sm
1.00 · 11.1%
Zn
2.00 · 22.2%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.6808
eV/atom
Corrected total energy
-33.9011
eV
Raw total energy
-33.9011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_165_spg12

Decomposition

Ca11(ZnSb2)6 Sm2ZnSb4 Ca(ZnSb)2 SmSb

Computed at

2024-04-21 09:56:51.781012

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: agm011470102).

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 agm011470102
data_agm011470102
_cell_length_a     8.40741
_cell_length_b     8.40741
_cell_length_c     7.35222
_cell_angle_alpha  67.91033
_cell_angle_beta   67.91033
_cell_angle_gamma  31.01405
_cell_volume       246.53543
_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 0.13409 0.13409 0.90297 1.00000
  Ca2 Ca 0.86591 0.86591 0.09703 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66791 0.66791 0.51365 1.00000
  Zn2 Zn 0.33209 0.33209 0.48635 1.00000
  Sb1 Sb 0.21196 0.21196 0.27872 1.00000
  Sb2 Sb 0.78804 0.78804 0.72128 1.00000
  Sb3 Sb 0.49634 0.49634 0.79456 1.00000
  Sb4 Sb 0.50366 0.50366 0.20544 1.00000
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