Navigation

HEAS Data Platform · Materials Science Database

La5NdMgCd2

Alexandria ALEX

Alex-ID: agm005176347 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La5NdMgCd2
Alex-ID
agm005176347
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
618.17
ų
Cell a
7.8180
Å
Cell b
7.8180
Å
Cell c
11.5261
Å
α angle
109.82
°
β angle
109.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5NdMgCd2
La
10.00 · 55.6%
Nd
2.00 · 11.1%
Mg
2.00 · 11.1%
Cd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-0.0190
eV/atom
Corrected total energy
-66.0440
eV
Raw total energy
-66.0440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La2Nd La2MgCd La6MgCd5

Computed at

2023-01-16 06:48:59.922433

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: agm005176347).

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 agm005176347
data_agm005176347
_cell_length_a     7.81798
_cell_length_b     7.81798
_cell_length_c     11.52613
_cell_angle_alpha  109.82458
_cell_angle_beta   109.82458
_cell_angle_gamma  90.00000
_cell_volume       618.16993
_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 0.92752 0.42752 0.26289 1.00000
  La2 La 0.66463 0.16463 0.73711 1.00000
  La3 La 0.07248 0.57248 0.73711 1.00000
  La4 La 0.16463 0.07248 0.73711 1.00000
  La5 La 0.57248 0.66463 0.73711 1.00000
  La6 La 0.83537 0.92752 0.26289 1.00000
  La7 La 0.42752 0.33537 0.26289 1.00000
  La8 La 0.33537 0.83537 0.26289 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.12101 0.37899 0.00000 1.00000
  Cd2 Cd 0.62101 0.12101 0.00000 1.00000
  Cd3 Cd 0.37899 0.87899 0.00000 1.00000
  Cd4 Cd 0.87899 0.62101 0.00000 1.00000
Get direct link