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Nd2InAgSe5

Alexandria ALEX

Alex-ID: agm005156174 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Nd2InAgSe5
Alex-ID
agm005156174
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
453.34
ų
Cell a
4.1625
Å
Cell b
9.3239
Å
Cell c
11.9831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2InAgSe5
Nd
4.00 · 22.2%
In
2.00 · 11.1%
Ag
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.1617
eV/atom
Corrected total energy
-86.1487
eV
Raw total energy
-86.1487
eV

Electronic Structure

Indirect band gap
0.8238
eV
Direct band gap
0.9894
eV
DOS at Fermi level
-0.0957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Nd2Se3 InAgSe2

Computed at

2023-01-19 13:54:23.738068

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: agm005156174).

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 agm005156174
data_agm005156174
_cell_length_a     4.16252
_cell_length_b     9.32393
_cell_length_c     11.98311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.89806
_cell_volume       453.34208
_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 0.88107 0.76214 0.80313 1.00000
  Nd2 Nd 0.12400 0.24800 0.68028 1.00000
  Nd3 Nd 0.11893 0.23786 0.30313 1.00000
  Nd4 Nd 0.87600 0.75200 0.18028 1.00000
  In1 In 0.59066 0.18131 0.97914 1.00000
  In2 In 0.40934 0.81869 0.47914 1.00000
  Ag1 Ag 0.77441 0.54882 0.50582 1.00000
  Ag2 Ag 0.22559 0.45118 0.00582 1.00000
  Se1 Se 0.36931 0.73861 0.99437 1.00000
  Se2 Se 0.70173 0.40345 0.83159 1.00000
  Se3 Se 0.51265 0.02531 0.78519 1.00000
  Se4 Se 0.30092 0.60185 0.66335 1.00000
  Se5 Se 0.96627 0.93255 0.58109 1.00000
  Se6 Se 0.63069 0.26139 0.49437 1.00000
  Se7 Se 0.29827 0.59655 0.33159 1.00000
  Se8 Se 0.48735 0.97469 0.28519 1.00000
  Se9 Se 0.69908 0.39815 0.16335 1.00000
  Se10 Se 0.03373 0.06745 0.08109 1.00000
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