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Ca3La2Sb3

Alexandria ALEX

Alex-ID: agm009778487 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca3La2Sb3
Alex-ID
agm009778487
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
519.73
ų
Cell a
9.2875
Å
Cell b
9.2875
Å
Cell c
6.9574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3La2Sb3
Ca
6.00 · 37.5%
La
4.00 · 25.0%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.9654
eV/atom
Corrected total energy
-71.9028
eV
Raw total energy
-71.9028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1646_spg12

Decomposition

Ca(LaSb)2 Ca2Sb

Computed at

2024-03-03 05:08:52.304097

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: agm009778487).

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 agm009778487
data_agm009778487
_cell_length_a     9.28755
_cell_length_b     9.28755
_cell_length_c     6.95740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       519.73222
_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 0.24965 0.00000 0.75000 1.00000
  Ca2 Ca 0.75035 0.75035 0.75000 1.00000
  Ca3 Ca 0.00000 0.24965 0.75000 1.00000
  Ca4 Ca 0.75035 0.00000 0.25000 1.00000
  Ca5 Ca 0.24965 0.24965 0.25000 1.00000
  Ca6 Ca 0.00000 0.75035 0.25000 1.00000
  La1 La 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.50000 1.00000
  La3 La 0.66667 0.33333 0.00000 1.00000
  La4 La 0.33333 0.66667 0.50000 1.00000
  Sb1 Sb 0.61439 0.00000 0.75000 1.00000
  Sb2 Sb 0.38561 0.38561 0.75000 1.00000
  Sb3 Sb 0.00000 0.61439 0.75000 1.00000
  Sb4 Sb 0.38561 0.00000 0.25000 1.00000
  Sb5 Sb 0.61439 0.61439 0.25000 1.00000
  Sb6 Sb 0.00000 0.38561 0.25000 1.00000
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