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Nd4MgCo

Alexandria ALEX

Alex-ID: agm003746292 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd4MgCo
Alex-ID
agm003746292
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.45
ų
Cell a
6.0888
Å
Cell b
7.2773
Å
Cell c
9.2974
Å
α angle
113.04
°
β angle
109.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4MgCo
Nd
8.00 · 66.7%
Mg
2.00 · 16.7%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-55.8237
eV
Raw total energy
-55.8237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
14.0623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

Nd4MgCo

Computed at

2022-04-18 16:22:48.858368

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: agm003746292).

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 agm003746292
data_agm003746292
_cell_length_a     6.08883
_cell_length_b     7.27729
_cell_length_c     9.29737
_cell_angle_alpha  113.03932
_cell_angle_beta   109.05444
_cell_angle_gamma  90.00000
_cell_volume       354.44931
_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 0.18295 0.68357 0.36715 1.00000
  Nd2 Nd 0.38355 0.13149 0.76599 1.00000
  Nd3 Nd 0.00000 0.23283 0.00000 1.00000
  Nd4 Nd 0.61645 0.36550 0.23401 1.00000
  Nd5 Nd 0.81705 0.31643 0.63285 1.00000
  Nd6 Nd 0.61645 0.86851 0.23401 1.00000
  Nd7 Nd 1.00000 0.76717 1.00000 1.00000
  Nd8 Nd 0.38355 0.63450 0.76599 1.00000
  Mg1 Mg 0.80583 0.80547 0.61093 1.00000
  Mg2 Mg 0.19417 0.19453 0.38907 1.00000
  Co1 Co 0.30191 0.50014 0.00029 1.00000
  Co2 Co 0.69809 0.49986 0.99971 1.00000
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