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Ca2La(MgSb2)2

Alexandria ALEX

Alex-ID: agm011497331 · Space group: C2/m (#12)

Basic Information

Formula
Ca2La(MgSb2)2
Alex-ID
agm011497331
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.43
ų
Cell a
8.5941
Å
Cell b
8.5941
Å
Cell c
7.6285
Å
α angle
68.47
°
β angle
68.47
°
γ angle
31.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La(MgSb2)2
Ca
2.00 · 22.2%
La
1.00 · 11.1%
Mg
2.00 · 22.2%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.8162
eV/atom
Corrected total energy
-35.9559
eV
Raw total energy
-35.9559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_165_spg12

Decomposition

Ca21(Mg2Sb9)2 LaSb2 Ca(MgSb)2 LaSb

Computed at

2024-04-22 17:07:26.305145

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: agm011497331).

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 agm011497331
data_agm011497331
_cell_length_a     8.59413
_cell_length_b     8.59413
_cell_length_c     7.62851
_cell_angle_alpha  68.47461
_cell_angle_beta   68.47461
_cell_angle_gamma  31.14304
_cell_volume       269.42932
_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 0.13360 0.13360 0.43253 1.00000
  Ca2 Ca 0.86640 0.86640 0.56747 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.67535 0.67535 0.01022 1.00000
  Mg2 Mg 0.32465 0.32465 0.98978 1.00000
  Sb1 Sb 0.21566 0.21566 0.76595 1.00000
  Sb2 Sb 0.78434 0.78434 0.23405 1.00000
  Sb3 Sb 0.49954 0.49954 0.29656 1.00000
  Sb4 Sb 0.50046 0.50046 0.70344 1.00000
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