Navigation

HEAS Data Platform · Materials Science Database

CaLaMg

Alexandria ALEX

Alex-ID: agm005648774 · Space group: P4/nmm (#129)

Basic Information

Formula
CaLaMg
Alex-ID
agm005648774
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
203.64
ų
Cell a
3.9077
Å
Cell b
3.9077
Å
Cell c
13.3357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaMg
Ca
2.00 · 33.3%
La
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.0570
eV/atom
Corrected total energy
-17.3901
eV
Raw total energy
-17.3901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2336_spg129

Decomposition

LaMg Ca

Computed at

2023-06-17 19:20:05.164794

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: agm005648774).

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 agm005648774
data_agm005648774
_cell_length_a     3.90774
_cell_length_b     3.90774
_cell_length_c     13.33568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.64204
_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 0.00000 0.50000 0.89606 1.00000
  Ca2 Ca 0.50000 0.00000 0.10394 1.00000
  La1 La 0.00000 0.50000 0.59051 1.00000
  La2 La 0.50000 0.00000 0.40949 1.00000
  Mg1 Mg 0.50000 0.00000 0.74529 1.00000
  Mg2 Mg 0.00000 0.50000 0.25471 1.00000
Get direct link