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Ca2Sm(ZnCu)2

Alexandria ALEX

Alex-ID: agm024376025 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Sm(ZnCu)2
Alex-ID
agm024376025
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.56
ų
Cell a
10.8841
Å
Cell b
10.8841
Å
Cell c
10.8841
Å
α angle
23.06
°
β angle
23.06
°
γ angle
23.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm(ZnCu)2
Ca
2.00 · 28.6%
Sm
1.00 · 14.3%
Zn
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.2106
eV/atom
Corrected total energy
-21.0782
eV
Raw total energy
-21.0782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

SmZn2 CaCu

Computed at

2025-04-17 14:25:31

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: agm024376025).

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 agm024376025
data_agm024376025
_cell_length_a     10.88406
_cell_length_b     10.88406
_cell_length_c     10.88406
_cell_angle_alpha  23.05511
_cell_angle_beta   23.05511
_cell_angle_gamma  23.05511
_cell_volume       173.55742
_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 0.88430 0.88430 0.88430 1.00000
  Ca2 Ca 0.11570 0.11570 0.11570 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.27579 0.27579 0.27579 1.00000
  Zn2 Zn 0.72421 0.72421 0.72421 1.00000
  Cu1 Cu 0.39049 0.39049 0.39049 1.00000
  Cu2 Cu 0.60951 0.60951 0.60951 1.00000
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