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NdEr5Mg6

Alexandria ALEX

Alex-ID: agm006114239 · Space group: Cmmm (#65)

Basic Information

Formula
NdEr5Mg6
Alex-ID
agm006114239
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
324.97
ų
Cell a
5.3526
Å
Cell b
7.5521
Å
Cell c
8.4730
Å
α angle
90.00
°
β angle
71.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr5Mg6
Mg
6.00 · 50.0%
Nd
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.0725
eV/atom
Corrected total energy
-38.0247
eV
Raw total energy
-38.0247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.9004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Er3Mg2 Er2Mg NdMg3

Computed at

2023-09-17 15:34:11.923786

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: agm006114239).

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 agm006114239
data_agm006114239
_cell_length_a     5.35255
_cell_length_b     7.55214
_cell_length_c     8.47296
_cell_angle_alpha  89.99966
_cell_angle_beta   71.58722
_cell_angle_gamma  89.99893
_cell_volume       324.97051
_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
  Mg1 Mg 0.83163 0.74707 0.33675 1.00000
  Mg2 Mg 0.83162 0.25293 0.33675 1.00000
  Mg3 Mg 0.50003 0.25294 0.00000 1.00000
  Mg4 Mg 0.49997 0.74706 1.00000 1.00000
  Mg5 Mg 0.16838 0.74707 0.66325 1.00000
  Mg6 Mg 0.16837 0.25293 0.66325 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66519 0.50000 0.66961 1.00000
  Er2 Er 0.33150 1.00000 0.33700 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66850 0.00000 0.66300 1.00000
  Er5 Er 0.33481 0.50000 0.33039 1.00000
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