Navigation

HEAS Data Platform · Materials Science Database

Ca8Ga4Sb

Alexandria ALEX

Alex-ID: agm097315461 · Space group: Pm (#6)

Basic Information

Formula
Ca8Ga4Sb
Alex-ID
agm097315461
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
394.19
ų
Cell a
4.0553
Å
Cell b
10.3436
Å
Cell c
10.2447
Å
α angle
66.53
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Ga4Sb
Ca
8.00 · 61.5%
Ga
4.00 · 30.8%
Sb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-0.3671
eV/atom
Corrected total energy
-37.0287
eV
Raw total energy
-37.0287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Ca8Ga7 Ca28Ga11 Ca5Sb3

Computed at

2025-06-02 13:37:14

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: agm097315461).

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 agm097315461
data_agm097315461
_cell_length_a     4.05533
_cell_length_b     10.34359
_cell_length_c     10.24470
_cell_angle_alpha  66.53231
_cell_angle_beta   89.97194
_cell_angle_gamma  89.99505
_cell_volume       394.18593
_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 0.34655 0.26938 0.09362 1.00000
  Ca2 Ca 0.34644 0.63915 0.31151 1.00000
  Ca3 Ca 0.34583 0.72325 0.62116 1.00000
  Ca4 Ca 0.84593 0.97873 0.74406 1.00000
  Ca5 Ca 0.84645 0.95366 0.29680 1.00000
  Ca6 Ca 0.84643 0.31140 0.39452 1.00000
  Ca7 Ca 0.34622 0.31130 0.71739 1.00000
  Ca8 Ca 0.34466 0.63696 0.97999 1.00000
  Ga1 Ga 0.84668 0.13654 0.95696 1.00000
  Ga2 Ga 0.84549 0.50201 0.83662 1.00000
  Ga3 Ga 0.84615 0.54153 0.54173 1.00000
  Ga4 Ga 0.34650 0.06206 0.47436 1.00000
  Sb1 Sb 0.34667 0.93402 0.03130 1.00000
Get direct link