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Ca8Cu4Sb

Alexandria ALEX

Alex-ID: agm098093057 · Space group: Amm2 (#38)

Basic Information

Formula
Ca8Cu4Sb
Alex-ID
agm098093057
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
393.46
ų
Cell a
4.3149
Å
Cell b
10.4595
Å
Cell c
10.4597
Å
α angle
56.46
°
β angle
90.05
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Cu4Sb
Ca
8.00 · 61.5%
Cu
4.00 · 30.8%
Sb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
-0.0984
eV/atom
Corrected total energy
-38.0575
eV
Raw total energy
-38.0575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Ca2Sb Ca2Cu CaCu

Computed at

2025-06-02 13:52:42

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: agm098093057).

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 agm098093057
data_agm098093057
_cell_length_a     4.31486
_cell_length_b     10.45952
_cell_length_c     10.45966
_cell_angle_alpha  56.45982
_cell_angle_beta   90.05206
_cell_angle_gamma  89.95463
_cell_volume       393.45935
_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 0.69463 0.34296 0.96496 1.00000
  Ca2 Ca 0.19228 0.70973 0.29234 1.00000
  Ca3 Ca 0.19249 0.67678 0.67678 1.00000
  Ca4 Ca 0.69150 0.02338 0.67401 1.00000
  Ca5 Ca 0.69073 0.96457 0.34328 1.00000
  Ca6 Ca 0.19341 0.32223 0.32213 1.00000
  Ca7 Ca 0.19286 0.29247 0.70975 1.00000
  Ca8 Ca 0.69338 0.67406 0.02319 1.00000
  Cu1 Cu 0.19150 0.92346 0.92337 1.00000
  Cu2 Cu 0.19432 0.50448 0.00168 1.00000
  Cu3 Cu 0.69093 0.55875 0.55857 1.00000
  Cu4 Cu 0.19018 0.00184 0.50451 1.00000
  Sb1 Sb 0.69179 0.00532 0.00542 1.00000
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