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Nd(ErMg2)2

Alexandria ALEX

Alex-ID: agm005993543 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(ErMg2)2
Alex-ID
agm005993543
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.07
ų
Cell a
5.3597
Å
Cell b
5.3597
Å
Cell c
8.2677
Å
α angle
108.91
°
β angle
108.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(ErMg2)2
Nd
1.00 · 14.3%
Er
2.00 · 28.6%
Mg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2435
eV/atom
Formation energy
0.1457
eV/atom
Corrected total energy
-19.2563
eV
Raw total energy
-19.2563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6880
Total magnetisation
0.2139
μB

Additional Information

Prototype ID

AB2C4_2702_spg139

Decomposition

Er2Mg NdMg3

Computed at

2023-10-13 19:14:34

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: agm005993543).

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 agm005993543
data_agm005993543
_cell_length_a     5.35966
_cell_length_b     5.35966
_cell_length_c     8.26767
_cell_angle_alpha  108.91310
_cell_angle_beta   108.91310
_cell_angle_gamma  90.00000
_cell_volume       211.07481
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.75031 0.75031 0.50061 1.00000
  Er2 Er 0.24969 0.24969 0.49939 1.00000
  Mg1 Mg 0.37935 0.87935 0.75870 1.00000
  Mg2 Mg 0.87935 0.37935 0.75870 1.00000
  Mg3 Mg 0.62065 0.12065 0.24130 1.00000
  Mg4 Mg 0.12065 0.62065 0.24130 1.00000
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