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NdMg2GeAu4

Alexandria ALEX

Alex-ID: agm004789302 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NdMg2GeAu4
Alex-ID
agm004789302
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.07
ų
Cell a
4.5630
Å
Cell b
4.5630
Å
Cell c
9.5792
Å
α angle
76.22
°
β angle
76.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg2GeAu4
Nd
1.00 · 12.5%
Mg
2.00 · 25.0%
Ge
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.5036
eV/atom
Corrected total energy
-29.7173
eV
Raw total energy
-29.7173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Mg2Au3 NdGeAu

Computed at

2022-07-17 02:13:26.767309

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: agm004789302).

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 agm004789302
data_agm004789302
_cell_length_a     4.56303
_cell_length_b     4.56303
_cell_length_c     9.57925
_cell_angle_alpha  76.22127
_cell_angle_beta   76.22127
_cell_angle_gamma  60.00000
_cell_volume       166.06988
_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 0.75995 0.75995 0.72016 1.00000
  Mg2 Mg 0.24005 0.24005 0.27984 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.39333 0.39333 0.82002 1.00000
  Au2 Au 0.87438 0.87438 0.37687 1.00000
  Au3 Au 0.12562 0.12562 0.62313 1.00000
  Au4 Au 0.60667 0.60667 0.17998 1.00000
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