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Nd3(SmGe2)2

Alexandria ALEX

Alex-ID: agm005677056 · Space group: P2_1/c (#14)

Basic Information

Formula
Nd3(SmGe2)2
Alex-ID
agm005677056
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
478.15
ų
Cell a
7.8496
Å
Cell b
8.9539
Å
Cell c
8.0349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SmGe2)2
Nd
6.00 · 33.3%
Sm
4.00 · 22.2%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.8175
eV/atom
Corrected total energy
-99.1814
eV
Raw total energy
-99.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Nd4Ge3 Sm4Ge3 NdGe

Computed at

2023-06-27 05:08:14.310354

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: agm005677056).

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 agm005677056
data_agm005677056
_cell_length_a     7.84963
_cell_length_b     8.95390
_cell_length_c     8.03493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.14738
_cell_volume       478.14959
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.63538 0.20100 0.81888 1.00000
  Nd4 Nd 0.86462 0.79900 0.31888 1.00000
  Nd5 Nd 0.36462 0.79900 0.18112 1.00000
  Nd6 Nd 0.13538 0.20100 0.68112 1.00000
  Sm1 Sm 0.50918 0.23392 0.33591 1.00000
  Sm2 Sm 0.99082 0.76608 0.83591 1.00000
  Sm3 Sm 0.49082 0.76608 0.66409 1.00000
  Sm4 Sm 0.00918 0.23392 0.16409 1.00000
  Ge1 Ge 0.76362 0.08705 0.46515 1.00000
  Ge2 Ge 0.73638 0.91295 0.96515 1.00000
  Ge3 Ge 0.23638 0.91295 0.53485 1.00000
  Ge4 Ge 0.26362 0.08705 0.03485 1.00000
  Ge5 Ge 0.88423 0.50655 0.12561 1.00000
  Ge6 Ge 0.61577 0.49345 0.62561 1.00000
  Ge7 Ge 0.11577 0.49345 0.87439 1.00000
  Ge8 Ge 0.38423 0.50655 0.37439 1.00000
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