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Nd2Er8Mg

Alexandria ALEX

Alex-ID: agm005992056 · Space group: Immm (#71)

Basic Information

Formula
Nd2Er8Mg
Alex-ID
agm005992056
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.77
ų
Cell a
5.4846
Å
Cell b
7.6315
Å
Cell c
9.5656
Å
α angle
113.52
°
β angle
106.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er8Mg
Nd
2.00 · 18.2%
Er
8.00 · 72.7%
Mg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
0.1122
eV/atom
Corrected total energy
-46.4076
eV
Raw total energy
-46.4076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
18.0227
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

NdEr8 NdMg

Computed at

2023-09-27 06:41:55

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: agm005992056).

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 agm005992056
data_agm005992056
_cell_length_a     5.48462
_cell_length_b     7.63151
_cell_length_c     9.56557
_cell_angle_alpha  113.51998
_cell_angle_beta   106.63284
_cell_angle_gamma  89.99986
_cell_volume       348.76742
_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 0.19563 0.69553 0.39106 1.00000
  Nd2 Nd 0.80437 0.30447 0.60894 1.00000
  Er1 Er 0.63610 0.85958 0.27161 1.00000
  Er2 Er 0.36386 0.58796 0.72827 1.00000
  Er3 Er 0.17427 0.17399 0.34800 1.00000
  Er4 Er 0.99999 0.26784 0.00001 1.00000
  Er5 Er 0.82573 0.82601 0.65200 1.00000
  Er6 Er 0.63613 0.41204 0.27172 1.00000
  Er7 Er 0.36390 0.14042 0.72839 1.00000
  Er8 Er 0.00001 0.73216 0.99999 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
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