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Nd3(MgCu)2

Alexandria ALEX

Alex-ID: agm010104075 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3(MgCu)2
Alex-ID
agm010104075
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.57
ų
Cell a
11.2335
Å
Cell b
11.2335
Å
Cell c
3.7666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(MgCu)2
Nd
3.00 · 42.9%
Mg
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.1358
eV/atom
Corrected total energy
-26.7765
eV
Raw total energy
-26.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

Nd2MgCu2 NdMg

Computed at

2024-05-10 02:49:10.156050

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: agm010104075).

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 agm010104075
data_agm010104075
_cell_length_a     11.23350
_cell_length_b     11.23350
_cell_length_c     3.76662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.06309
_cell_volume       177.57078
_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 0.17204 0.82796 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.82796 0.17204 0.00000 1.00000
  Mg1 Mg 0.41568 0.58432 0.50000 1.00000
  Mg2 Mg 0.58432 0.41568 0.50000 1.00000
  Cu1 Cu 0.28102 0.71898 0.50000 1.00000
  Cu2 Cu 0.71898 0.28102 0.50000 1.00000
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