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Nd3Mg2Co7

Alexandria ALEX

Alex-ID: agm024692415 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Mg2Co7
Alex-ID
agm024692415
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.96
ų
Cell a
8.8370
Å
Cell b
8.8370
Å
Cell c
8.8370
Å
α angle
34.64
°
β angle
34.64
°
γ angle
34.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Mg2Co7
Nd
3.00 · 25.0%
Mg
2.00 · 16.7%
Co
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
0.0321
eV/atom
Corrected total energy
-66.9875
eV
Raw total energy
-66.9875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4212
Total magnetisation
5.8690
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Nd2Co17 NdMg3 NdCo

Computed at

2025-05-17 00:01:44

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: agm024692415).

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 agm024692415
data_agm024692415
_cell_length_a     8.83705
_cell_length_b     8.83705
_cell_length_c     8.83705
_cell_angle_alpha  34.63952
_cell_angle_beta   34.63952
_cell_angle_gamma  34.63952
_cell_volume       198.96392
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.13898 0.13898 0.13898 1.00000
  Nd3 Nd 0.86102 0.86102 0.86102 1.00000
  Mg1 Mg 0.33295 0.33295 0.33295 1.00000
  Mg2 Mg 0.66705 0.66705 0.66705 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.08995 0.58498 0.58498 1.00000
  Co3 Co 0.58498 0.58498 0.08995 1.00000
  Co4 Co 0.58498 0.08995 0.58498 1.00000
  Co5 Co 0.91005 0.41502 0.41502 1.00000
  Co6 Co 0.41502 0.91005 0.41502 1.00000
  Co7 Co 0.41502 0.41502 0.91005 1.00000
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