Nd12Si(GeSe7)4

Alexandria ALEX

Alex-ID: agm021073124 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd12Si(GeSe7)4

Alex-ID

agm021073124

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,201.35

Å³

Cell a

10.5901

Cell b

12.3739

Cell c

12.2546

α angle

120.24

β angle

115.60

γ angle

89.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd12Si(GeSe7)4

12.00 · 26.7%

1.00 · 2.2%

4.00 · 8.9%

28.00 · 62.2%

Energy & Stability

Energy above hull

0.0224

eV/atom

Formation energy

-1.3494

eV/atom

Corrected total energy

-239.6193

Raw total energy

-239.6193

Electronic Structure

Indirect band gap

0.9142

Direct band gap

0.9659

DOS at Fermi level

-0.1315

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C12D28_0_spg1

Decomposition

Nd4(SiSe4)3 Nd10Se19 Nd2Se3 GeSe

Computed at

2025-01-07 03:21:25

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: agm021073124).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021073124
data_agm021073124
_cell_length_a     10.59009
_cell_length_b     12.37394
_cell_length_c     12.25459
_cell_angle_alpha  120.24346
_cell_angle_beta   115.60209
_cell_angle_gamma  89.98954
_cell_volume       1201.35189
_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 0.77415 0.95315 0.13694 1.00000
  Nd2 Nd 0.77628 0.42268 0.12676 1.00000
  Nd3 Nd 0.86910 0.18160 0.64848 1.00000
  Nd4 Nd 0.86442 0.70412 0.63332 1.00000
  Nd5 Nd 0.36572 0.00430 0.23554 1.00000
  Nd6 Nd 0.34798 0.46782 0.21640 1.00000
  Nd7 Nd 0.21776 0.06586 0.87381 1.00000
  Nd8 Nd 0.22445 0.54412 0.85877 1.00000
  Nd9 Nd 0.14450 0.79604 0.36632 1.00000
  Nd10 Nd 0.12584 0.30581 0.34760 1.00000
  Nd11 Nd 0.65205 0.01702 0.78035 1.00000
  Nd12 Nd 0.63745 0.50621 0.77881 1.00000
  Si1 Si 0.00250 0.77480 0.00071 1.00000
  Ge1 Ge 0.33613 0.66613 0.67096 1.00000
  Ge2 Ge 0.33109 0.16133 0.66320 1.00000
  Ge3 Ge 0.67362 0.25401 0.34004 1.00000
  Ge4 Ge 0.65773 0.74543 0.32383 1.00000
  Se1 Se 0.32622 0.34709 0.65238 1.00000
  Se2 Se 0.34214 0.86259 0.68272 1.00000
  Se3 Se 0.66749 0.44203 0.33569 1.00000
  Se4 Se 0.66374 0.93880 0.32890 1.00000
  Se5 Se 0.83304 0.18027 0.09843 1.00000
  Se6 Se 0.86668 0.70875 0.09096 1.00000
  Se7 Se 0.91186 0.55274 0.77469 1.00000
  Se8 Se 0.89870 0.99337 0.72998 1.00000
  Se9 Se 0.26458 0.21665 0.16956 1.00000
  Se10 Se 0.22895 0.73225 0.13806 1.00000
  Se11 Se 0.15174 0.84001 0.91293 1.00000
  Se12 Se 0.15935 0.33447 0.90002 1.00000
  Se13 Se 0.09689 0.51468 0.25999 1.00000
  Se14 Se 0.08981 0.00351 0.24089 1.00000
  Se15 Se 0.75877 0.80704 0.84817 1.00000
  Se16 Se 0.74097 0.30469 0.83811 1.00000
  Se17 Se 0.91133 0.22190 0.43623 1.00000
  Se18 Se 0.89232 0.70281 0.39760 1.00000
  Se19 Se 0.59956 0.25301 0.49902 1.00000
  Se20 Se 0.56222 0.73828 0.46749 1.00000
  Se21 Se 0.51764 0.05768 0.10106 1.00000
  Se22 Se 0.51285 0.54515 0.09092 1.00000
  Se23 Se 0.09761 0.54549 0.58281 1.00000
  Se24 Se 0.09625 0.03471 0.57408 1.00000
  Se25 Se 0.42502 0.51362 0.52365 1.00000
  Se26 Se 0.42163 0.00866 0.51634 1.00000
  Se27 Se 0.48310 0.70434 0.90806 1.00000
  Se28 Se 0.47877 0.20005 0.89946 1.00000

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