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ScInPb2Se5

Alexandria ALEX

Alex-ID: agm005156949 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
ScInPb2Se5
Alex-ID
agm005156949
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
499.63
ų
Cell a
4.0676
Å
Cell b
9.3481
Å
Cell c
13.4623
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScInPb2Se5
Sc
2.00 · 11.1%
In
2.00 · 11.1%
Pb
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.8407
eV/atom
Corrected total energy
-83.0737
eV
Raw total energy
-83.0737
eV

Electronic Structure

Indirect band gap
1.4265
eV
Direct band gap
1.4265
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Sc2Se3 In2Se3 PbSe

Computed at

2023-01-19 13:54:01.594424

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: agm005156949).

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 agm005156949
data_agm005156949
_cell_length_a     4.06757
_cell_length_b     9.34809
_cell_length_c     13.46228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.56586
_cell_volume       499.62925
_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
  Sc1 Sc 0.79406 0.58813 0.52565 1.00000
  Sc2 Sc 0.20594 0.41187 0.02565 1.00000
  In1 In 0.55294 0.10588 0.93481 1.00000
  In2 In 0.44706 0.89412 0.43481 1.00000
  Pb1 Pb 0.86958 0.73915 0.81323 1.00000
  Pb2 Pb 0.12911 0.25823 0.66312 1.00000
  Pb3 Pb 0.13042 0.26085 0.31323 1.00000
  Pb4 Pb 0.87089 0.74177 0.16312 1.00000
  Se1 Se 0.35296 0.70592 0.01017 1.00000
  Se2 Se 0.69454 0.38908 0.88688 1.00000
  Se3 Se 0.48558 0.97115 0.76865 1.00000
  Se4 Se 0.29025 0.58049 0.66503 1.00000
  Se5 Se 0.95018 0.90037 0.55643 1.00000
  Se6 Se 0.64704 0.29408 0.51017 1.00000
  Se7 Se 0.30546 0.61092 0.38688 1.00000
  Se8 Se 0.51442 0.02885 0.26865 1.00000
  Se9 Se 0.70975 0.41951 0.16503 1.00000
  Se10 Se 0.04982 0.09963 0.05643 1.00000
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