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CaLaMg17

Alexandria ALEX

Alex-ID: agm005770037 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
CaLaMg17
Alex-ID
agm005770037
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
475.29
ų
Cell a
7.8676
Å
Cell b
7.8676
Å
Cell c
7.8676
Å
α angle
82.43
°
β angle
82.43
°
γ angle
82.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaMg17
Ca
1.00 · 5.3%
La
1.00 · 5.3%
Mg
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.0552
eV/atom
Corrected total energy
-35.0859
eV
Raw total energy
-35.0859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

La2Mg17 Mg CaMg2

Computed at

2023-07-11 16:36:17.297200

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: agm005770037).

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 agm005770037
data_agm005770037
_cell_length_a     7.86761
_cell_length_b     7.86761
_cell_length_c     7.86762
_cell_angle_alpha  82.42929
_cell_angle_beta   82.42929
_cell_angle_gamma  82.42928
_cell_volume       475.29336
_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 0.33532 0.33532 0.33532 1.00000
  La1 La 0.66718 0.66718 0.66718 1.00000
  Mg1 Mg 0.30034 0.00022 0.69898 1.00000
  Mg2 Mg 0.69898 0.30034 0.00022 1.00000
  Mg3 Mg 0.00022 0.69898 0.30034 1.00000
  Mg4 Mg 0.30034 0.69898 0.00022 1.00000
  Mg5 Mg 0.00022 0.30034 0.69898 1.00000
  Mg6 Mg 0.69898 0.00022 0.30034 1.00000
  Mg7 Mg 0.35078 0.84261 0.35078 1.00000
  Mg8 Mg 0.35078 0.35078 0.84261 1.00000
  Mg9 Mg 0.84261 0.35078 0.35078 1.00000
  Mg10 Mg 0.64932 0.15985 0.64932 1.00000
  Mg11 Mg 0.64932 0.64932 0.15985 1.00000
  Mg12 Mg 0.15985 0.64932 0.64932 1.00000
  Mg13 Mg 0.99625 0.50221 0.99625 1.00000
  Mg14 Mg 0.99625 0.99625 0.50221 1.00000
  Mg15 Mg 0.50221 0.99625 0.99625 1.00000
  Mg16 Mg 0.90114 0.90114 0.90114 1.00000
  Mg17 Mg 0.09990 0.09990 0.09990 1.00000
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