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Nd2Mg5In2

Alexandria ALEX

Alex-ID: agm009826348 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Mg5In2
Alex-ID
agm009826348
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.32
ų
Cell a
6.2300
Å
Cell b
6.2300
Å
Cell c
8.6579
Å
α angle
72.17
°
β angle
72.17
°
γ angle
47.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mg5In2
Nd
2.00 · 22.2%
Mg
5.00 · 55.6%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.2236
eV/atom
Corrected total energy
-25.0693
eV
Raw total energy
-25.0693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.3711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_268_spg12

Decomposition

NdMgIn Mg

Computed at

2024-03-29 05:14:26

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: agm009826348).

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 agm009826348
data_agm009826348
_cell_length_a     6.22997
_cell_length_b     6.22997
_cell_length_c     8.65792
_cell_angle_alpha  72.16621
_cell_angle_beta   72.16621
_cell_angle_gamma  47.18350
_cell_volume       232.32213
_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 0.45686 0.45686 0.31222 1.00000
  Nd2 Nd 0.54314 0.54314 0.68778 1.00000
  Mg1 Mg 0.69813 0.69813 0.95039 1.00000
  Mg2 Mg 0.30187 0.30187 0.04961 1.00000
  Mg3 Mg 0.86672 0.86672 0.58754 1.00000
  Mg4 Mg 0.13328 0.13328 0.41246 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.76045 0.76045 0.28401 1.00000
  In2 In 0.23955 0.23955 0.71599 1.00000
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