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Nd(MgGe)2

Alexandria ALEX

Alex-ID: agm005963852 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(MgGe)2
Alex-ID
agm005963852
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.16
ų
Cell a
4.3074
Å
Cell b
4.3074
Å
Cell c
6.6697
Å
α angle
71.20
°
β angle
71.20
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(MgGe)2
Nd
1.00 · 20.0%
Mg
2.00 · 40.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.5124
eV/atom
Corrected total energy
-19.7585
eV
Raw total energy
-19.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Nd4Mg5Ge6 Nd3Ge5 Mg2Ge

Computed at

2023-08-03 21:46:14.829409

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: agm005963852).

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 agm005963852
data_agm005963852
_cell_length_a     4.30738
_cell_length_b     4.30738
_cell_length_c     6.66975
_cell_angle_alpha  71.19779
_cell_angle_beta   71.19778
_cell_angle_gamma  89.95101
_cell_volume       110.15719
_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
  Mg1 Mg 0.25001 0.74999 0.50000 1.00000
  Mg2 Mg 0.74999 0.25001 0.50000 1.00000
  Ge1 Ge 0.60731 0.60731 0.78697 1.00000
  Ge2 Ge 0.39269 0.39269 0.21303 1.00000
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