Navigation

HEAS Data Platform · Materials Science Database

Nd3MgSi4

Alexandria ALEX

Alex-ID: agm003550103 · Space group: Immm (#71)

Basic Information

Formula
Nd3MgSi4
Alex-ID
agm003550103
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
203.13
ų
Cell a
4.3430
Å
Cell b
6.0196
Å
Cell c
8.6112
Å
α angle
110.46
°
β angle
104.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3MgSi4
Nd
3.00 · 37.5%
Mg
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
-0.5031
eV/atom
Corrected total energy
-41.6284
eV
Raw total energy
-41.6284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

Nd10Si17 NdMgSi2 Nd2MgSi2

Computed at

2022-03-22 18:22:36.850338

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: agm003550103).

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 agm003550103
data_agm003550103
_cell_length_a     4.34297
_cell_length_b     6.01959
_cell_length_c     8.61123
_cell_angle_alpha  110.46252
_cell_angle_beta   104.60591
_cell_angle_gamma  90.00000
_cell_volume       203.13438
_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 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.19068 0.19075 0.38135 1.00000
  Nd3 Nd 0.80932 0.80925 0.61865 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37320 0.56469 0.74640 1.00000
  Si2 Si 0.62680 0.43531 0.25360 1.00000
  Si3 Si 0.62680 0.81853 0.25359 1.00000
  Si4 Si 0.37320 0.18147 0.74641 1.00000
Get direct link