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La2MgCd3

Alexandria ALEX

Alex-ID: agm015474742 · Space group: Pmm2 (#25)

Basic Information

Formula
La2MgCd3
Alex-ID
agm015474742
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
164.31
ų
Cell a
3.5614
Å
Cell b
5.1682
Å
Cell c
8.9271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MgCd3
La
2.00 · 33.3%
Mg
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.3146
eV/atom
Corrected total energy
-16.1076
eV
Raw total energy
-16.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.7280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_45_spg187

Decomposition

LaMgCd2 LaCd

Computed at

2025-04-13 16:42:01

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: agm015474742).

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 agm015474742
data_agm015474742
_cell_length_a     3.56142
_cell_length_b     5.16821
_cell_length_c     8.92715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.31468
_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
  La1 La 0.00000 0.50000 0.99363 1.00000
  La2 La 0.00000 0.00000 0.50626 1.00000
  Mg1 Mg 0.50000 0.50000 0.33075 1.00000
  Cd1 Cd 0.50000 0.00000 0.83605 1.00000
  Cd2 Cd 0.50000 0.00000 0.17117 1.00000
  Cd3 Cd 0.50000 0.50000 0.66215 1.00000
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