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Nd12Er5Mg2

Alexandria ALEX

Alex-ID: agm003371689 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Er5Mg2
Alex-ID
agm003371689
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
627.99
ų
Cell a
9.2305
Å
Cell b
9.1554
Å
Cell c
8.6120
Å
α angle
92.10
°
β angle
90.00
°
γ angle
120.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Er5Mg2
Nd
12.00 · 63.2%
Er
5.00 · 26.3%
Mg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
0.0933
eV/atom
Corrected total energy
-81.5001
eV
Raw total energy
-81.5001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.9861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

NdEr2 Nd NdMg

Computed at

2022-02-07 05:44:13.953164

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: agm003371689).

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 agm003371689
data_agm003371689
_cell_length_a     9.23050
_cell_length_b     9.15540
_cell_length_c     8.61198
_cell_angle_alpha  92.09769
_cell_angle_beta   90.00000
_cell_angle_gamma  120.27171
_cell_volume       627.98612
_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 0.91918 0.83835 0.11858 1.00000
  Nd2 Nd 0.03513 0.70074 0.76475 1.00000
  Nd3 Nd 0.66561 0.70074 0.76475 1.00000
  Nd4 Nd 0.17837 0.74608 0.32076 1.00000
  Nd5 Nd 0.56771 0.74608 0.32076 1.00000
  Nd6 Nd 0.43963 0.87925 0.66044 1.00000
  Nd7 Nd 0.56037 0.12075 0.33956 1.00000
  Nd8 Nd 0.82163 0.25392 0.67924 1.00000
  Nd9 Nd 0.43229 0.25392 0.67924 1.00000
  Nd10 Nd 0.96487 0.29926 0.23525 1.00000
  Nd11 Nd 0.33439 0.29926 0.23525 1.00000
  Nd12 Nd 0.08082 0.16165 0.88142 1.00000
  Er1 Er 0.23140 0.46279 0.57250 1.00000
  Er2 Er 0.29807 0.59614 0.97420 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.70193 0.40386 0.02580 1.00000
  Er5 Er 0.76860 0.53721 0.42750 1.00000
  Mg1 Mg 0.66400 0.00000 0.00000 1.00000
  Mg2 Mg 0.33600 1.00000 1.00000 1.00000
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