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Nd2AlSnGe

Alexandria ALEX

Alex-ID: agm005000587 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd2AlSnGe
Alex-ID
agm005000587
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.35
ų
Cell a
4.3724
Å
Cell b
7.2125
Å
Cell c
9.0308
Å
α angle
103.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AlSnGe
Nd
4.00 · 40.0%
Al
2.00 · 20.0%
Sn
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.5901
eV/atom
Corrected total energy
-49.7221
eV
Raw total energy
-49.7221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
4.1151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

NdSn NdAlGe

Computed at

2022-07-03 21:17:07.085655

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: agm005000587).

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 agm005000587
data_agm005000587
_cell_length_a     4.37240
_cell_length_b     7.21246
_cell_length_c     9.03076
_cell_angle_alpha  103.98681
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.34859
_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 0.79944 0.58570 1.00000
  Nd2 Nd 0.75000 0.74159 0.01351 1.00000
  Nd3 Nd 0.25000 0.20056 0.41430 1.00000
  Nd4 Nd 0.25000 0.25841 0.98649 1.00000
  Al1 Al 0.25000 0.52632 0.73256 1.00000
  Al2 Al 0.75000 0.47368 0.26744 1.00000
  Sn1 Sn 0.25000 0.70574 0.29736 1.00000
  Sn2 Sn 0.75000 0.29426 0.70264 1.00000
  Ge1 Ge 0.25000 0.86692 0.82194 1.00000
  Ge2 Ge 0.75000 0.13308 0.17806 1.00000
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