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Nd2MgNiAg

Alexandria ALEX

Alex-ID: agm048420156 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd2MgNiAg
Alex-ID
agm048420156
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
242.71
ų
Cell a
7.4857
Å
Cell b
4.4863
Å
Cell c
7.7707
Å
α angle
90.00
°
β angle
111.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MgNiAg
Nd
4.00 · 40.0%
Mg
2.00 · 20.0%
Ni
2.00 · 20.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2851
eV/atom
Corrected total energy
-42.3768
eV
Raw total energy
-42.3768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

NdMgAg NdNi

Computed at

2025-01-15 03:06:37

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: agm048420156).

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 agm048420156
data_agm048420156
_cell_length_a     7.48567
_cell_length_b     4.48628
_cell_length_c     7.77071
_cell_angle_alpha  90.00000
_cell_angle_beta   111.55853
_cell_angle_gamma  90.00000
_cell_volume       242.70606
_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 0.66103 0.25000 0.90270 1.00000
  Nd2 Nd 0.03675 0.25000 0.71539 1.00000
  Nd3 Nd 0.33897 0.75000 0.09730 1.00000
  Nd4 Nd 0.96325 0.75000 0.28461 1.00000
  Mg1 Mg 0.66402 0.75000 0.56363 1.00000
  Mg2 Mg 0.33598 0.25000 0.43637 1.00000
  Ni1 Ni 0.92802 0.75000 0.91301 1.00000
  Ni2 Ni 0.07198 0.25000 0.08699 1.00000
  Ag1 Ag 0.33730 0.75000 0.67395 1.00000
  Ag2 Ag 0.66270 0.25000 0.32605 1.00000
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