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NdEr3Mg8

Alexandria ALEX

Alex-ID: agm003587232 · Space group: R3m (#160)

Basic Information

Formula
NdEr3Mg8
Alex-ID
agm003587232
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
311.27
ų
Cell a
6.0466
Å
Cell b
6.0466
Å
Cell c
10.4321
Å
α angle
73.15
°
β angle
73.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3Mg8
Nd
1.00 · 8.3%
Er
3.00 · 25.0%
Mg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.0684
eV/atom
Corrected total energy
-32.0382
eV
Raw total energy
-32.0382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
12.1132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

ErMg3 ErMg NdMg3

Computed at

2022-04-03 13:17:36.576705

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: agm003587232).

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 agm003587232
data_agm003587232
_cell_length_a     6.04659
_cell_length_b     6.04659
_cell_length_c     10.43211
_cell_angle_alpha  73.15362
_cell_angle_beta   73.15362
_cell_angle_gamma  60.00000
_cell_volume       311.26772
_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 0.87533 0.87533 0.37400 1.00000
  Er1 Er 0.37471 0.37471 0.87587 1.00000
  Er2 Er 0.00094 0.00094 0.99719 1.00000
  Er3 Er 0.49888 0.49888 0.50336 1.00000
  Mg1 Mg 0.93956 0.43780 0.18484 1.00000
  Mg2 Mg 0.43530 0.93737 0.68996 1.00000
  Mg3 Mg 0.43780 0.43780 0.18484 1.00000
  Mg4 Mg 0.93737 0.93737 0.68996 1.00000
  Mg5 Mg 0.18752 0.18752 0.43743 1.00000
  Mg6 Mg 0.68741 0.68741 0.93776 1.00000
  Mg7 Mg 0.43780 0.93956 0.18484 1.00000
  Mg8 Mg 0.93737 0.43530 0.68996 1.00000
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