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NdYMg5

Alexandria ALEX

Alex-ID: agm005759708 · Space group: C2/m (#12)

Basic Information

Formula
NdYMg5
Alex-ID
agm005759708
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.67
ų
Cell a
5.8101
Å
Cell b
5.8101
Å
Cell c
6.7126
Å
α angle
100.60
°
β angle
100.60
°
γ angle
113.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYMg5
Nd
1.00 · 14.3%
Y
1.00 · 14.3%
Mg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
0.0902
eV/atom
Corrected total energy
-18.5772
eV
Raw total energy
-18.5772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
4.9636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_743_spg12

Decomposition

YMg3 NdMg3 YMg

Computed at

2023-07-14 09:09:52.390745

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: agm005759708).

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 agm005759708
data_agm005759708
_cell_length_a     5.81007
_cell_length_b     5.81006
_cell_length_c     6.71261
_cell_angle_alpha  100.60107
_cell_angle_beta   100.60162
_cell_angle_gamma  113.54807
_cell_volume       195.66800
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.49148 0.91480 0.22789 1.00000
  Mg2 Mg 0.91480 0.49148 0.22789 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.08520 0.50852 0.77211 1.00000
  Mg5 Mg 0.50852 0.08520 0.77211 1.00000
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