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NdMnCo

Alexandria ALEX

Alex-ID: agm002289786 · Space group: P-62m (#189)

Basic Information

Formula
NdMnCo
Alex-ID
agm002289786
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
169.16
ų
Cell a
4.0128
Å
Cell b
6.9769
Å
Cell c
6.9769
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMnCo
Co
3.00 · 33.3%
Mn
3.00 · 33.3%
Nd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
0.0807
eV/atom
Corrected total energy
-62.4707
eV
Raw total energy
-62.4707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3603
Total magnetisation
12.8107
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Mn NdCo

Computed at

2019-01-06 02:26:18

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: agm002289786).

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 agm002289786
data_agm002289786
_cell_length_a     4.01279
_cell_length_b     6.97693
_cell_length_c     6.97693
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.16315
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.33333 0.66667 1.00000
  Co3 Co 0.50000 0.66667 0.33333 1.00000
  Mn1 Mn 0.50000 0.77473 0.77473 1.00000
  Mn2 Mn 0.50000 0.22527 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.22527 1.00000
  Nd1 Nd 0.00000 1.00000 0.57930 1.00000
  Nd2 Nd 0.00000 0.57930 1.00000 1.00000
  Nd3 Nd 0.00000 0.42070 0.42070 1.00000
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