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NdMgGe2

Alexandria ALEX

Alex-ID: agm005693441 · Space group: Pnma (#62)

Basic Information

Formula
NdMgGe2
Alex-ID
agm005693441
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
357.59
ų
Cell a
3.9846
Å
Cell b
8.1776
Å
Cell c
10.9743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMgGe2
Nd
4.00 · 25.0%
Mg
4.00 · 25.0%
Ge
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.5307
eV/atom
Corrected total energy
-70.8983
eV
Raw total energy
-70.8983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
5.9730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_469_spg62

Decomposition

Nd4Mg5Ge6 Nd3Ge5 Mg2Ge

Computed at

2023-07-12 06:31:40.351021

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: agm005693441).

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 agm005693441
data_agm005693441
_cell_length_a     3.98462
_cell_length_b     8.17758
_cell_length_c     10.97435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.59410
_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 0.75000 0.87715 0.14499 1.00000
  Nd2 Nd 0.25000 0.12285 0.85501 1.00000
  Nd3 Nd 0.75000 0.37715 0.35501 1.00000
  Nd4 Nd 0.25000 0.62285 0.64499 1.00000
  Mg1 Mg 0.25000 0.48872 0.10518 1.00000
  Mg2 Mg 0.25000 0.98872 0.39482 1.00000
  Mg3 Mg 0.75000 0.51128 0.89482 1.00000
  Mg4 Mg 0.75000 0.01128 0.60518 1.00000
  Ge1 Ge 0.75000 0.83182 0.80820 1.00000
  Ge2 Ge 0.25000 0.16818 0.19180 1.00000
  Ge3 Ge 0.75000 0.33182 0.69180 1.00000
  Ge4 Ge 0.25000 0.66818 0.30820 1.00000
  Ge5 Ge 0.75000 0.75037 0.44857 1.00000
  Ge6 Ge 0.25000 0.74963 0.94857 1.00000
  Ge7 Ge 0.75000 0.25037 0.05143 1.00000
  Ge8 Ge 0.25000 0.24963 0.55143 1.00000
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