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Ca8LaMg4

Alexandria ALEX

Alex-ID: agm098175437 · Space group: Imm2 (#44)

Basic Information

Formula
Ca8LaMg4
Alex-ID
agm098175437
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
463.28
ų
Cell a
3.8361
Å
Cell b
11.9563
Å
Cell c
11.9067
Å
α angle
63.04
°
β angle
99.24
°
γ angle
80.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8LaMg4
Ca
8.00 · 61.5%
La
1.00 · 7.7%
Mg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.0145
eV/atom
Corrected total energy
-27.5108
eV
Raw total energy
-27.5108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_951_spg8

Decomposition

CaLaMg2 Ca CaMg2

Computed at

2025-06-16 16:51:25

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: agm098175437).

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 agm098175437
data_agm098175437
_cell_length_a     3.83609
_cell_length_b     11.95627
_cell_length_c     11.90665
_cell_angle_alpha  63.04048
_cell_angle_beta   99.23887
_cell_angle_gamma  80.77682
_cell_volume       463.27569
_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 0.18904 0.30322 0.06649 1.00000
  Ca2 Ca 0.63167 0.52363 0.17103 1.00000
  Ca3 Ca 0.65857 0.83415 0.53477 1.00000
  Ca4 Ca 0.65834 0.15626 0.86022 1.00000
  Ca5 Ca 0.18316 0.63332 0.38557 1.00000
  Ca6 Ca 0.42373 0.22846 0.46081 1.00000
  Ca7 Ca 0.42417 0.51344 0.74481 1.00000
  Ca8 Ca 0.21623 0.93795 0.75514 1.00000
  La1 La 0.42167 0.94865 0.17746 1.00000
  Mg1 Mg 0.92351 0.80740 0.03849 1.00000
  Mg2 Mg 0.92513 0.65240 0.88500 1.00000
  Mg3 Mg 0.92013 0.37127 0.59730 1.00000
  Mg4 Mg 0.92465 0.08985 0.32291 1.00000
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