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Nd6Er2Mg

Alexandria ALEX

Alex-ID: agm005656519 · Space group: Ibam (#72)

Basic Information

Formula
Nd6Er2Mg
Alex-ID
agm005656519
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
591.23
ų
Cell a
6.1392
Å
Cell b
11.6105
Å
Cell c
11.6105
Å
α angle
48.28
°
β angle
105.32
°
γ angle
105.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Er2Mg
Nd
12.00 · 66.7%
Er
4.00 · 22.2%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-77.5557
eV
Raw total energy
-77.5557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
22.2099
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

NdEr2 Nd NdMg

Computed at

2023-07-12 21:27:12.130536

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: agm005656519).

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 agm005656519
data_agm005656519
_cell_length_a     6.13918
_cell_length_b     11.61053
_cell_length_c     11.61053
_cell_angle_alpha  48.27822
_cell_angle_beta   105.32393
_cell_angle_gamma  105.32392
_cell_volume       591.23013
_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 0.42782 0.65437 0.50450 1.00000
  Nd2 Nd 0.07218 0.49550 0.34563 1.00000
  Nd3 Nd 0.57218 0.34563 0.49550 1.00000
  Nd4 Nd 0.92782 0.50450 0.65437 1.00000
  Nd5 Nd 0.91976 0.91983 0.41978 1.00000
  Nd6 Nd 0.58024 0.58022 0.08017 1.00000
  Nd7 Nd 0.08024 0.08017 0.58022 1.00000
  Nd8 Nd 0.41976 0.41978 0.91983 1.00000
  Nd9 Nd 0.26830 0.84546 0.99529 1.00000
  Nd10 Nd 0.23170 0.00471 0.15454 1.00000
  Nd11 Nd 0.73170 0.15454 0.00471 1.00000
  Nd12 Nd 0.76830 0.99529 0.84546 1.00000
  Er1 Er 0.44778 0.82922 0.67041 1.00000
  Er2 Er 0.05222 0.32958 0.17079 1.00000
  Er3 Er 0.55222 0.17078 0.32959 1.00000
  Er4 Er 0.94778 0.67042 0.82921 1.00000
  Mg1 Mg 0.25000 0.24976 0.75024 1.00000
  Mg2 Mg 0.75000 0.75024 0.24976 1.00000
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