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Nd4Mg2CdIn

Alexandria ALEX

Alex-ID: agm030496093 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd4Mg2CdIn
Alex-ID
agm030496093
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.69
ų
Cell a
9.4771
Å
Cell b
9.4771
Å
Cell c
9.4771
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Mg2CdIn
Nd
4.00 · 50.0%
Mg
2.00 · 25.0%
Cd
1.00 · 12.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.2576
eV/atom
Corrected total energy
-28.0329
eV
Raw total energy
-28.0329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1411
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Nd4Mg3Cd Nd3MgCd2 Nd2MgIn

Computed at

2024-11-10 08:49:54.853046

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: agm030496093).

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 agm030496093
data_agm030496093
_cell_length_a     9.47710
_cell_length_b     9.47710
_cell_length_c     9.47710
_cell_angle_alpha  33.55971
_cell_angle_beta   33.55971
_cell_angle_gamma  33.55971
_cell_volume       231.69481
_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
  Nd1 Nd 0.37553 0.37553 0.37553 1.00000
  Nd2 Nd 0.87443 0.87443 0.87443 1.00000
  Nd3 Nd 0.12557 0.12557 0.12557 1.00000
  Nd4 Nd 0.62447 0.62447 0.62447 1.00000
  Mg1 Mg 0.74966 0.74966 0.74966 1.00000
  Mg2 Mg 0.25034 0.25034 0.25034 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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