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Ce2ScPdSe5

Alexandria ALEX

Alex-ID: agm005156935 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2ScPdSe5
Alex-ID
agm005156935
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
413.20
ų
Cell a
3.9786
Å
Cell b
8.7083
Å
Cell c
12.2499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ScPdSe5
Ce
4.00 · 22.2%
Sc
2.00 · 11.1%
Pd
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.5208
eV/atom
Corrected total energy
-109.0648
eV
Raw total energy
-109.0648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
21.4946
Total magnetisation
2.5087
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

CePdSe2 Ce3Se5 ScPd5 Sc2Se3

Computed at

2023-01-19 13:53:59.354460

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: agm005156935).

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 agm005156935
data_agm005156935
_cell_length_a     3.97865
_cell_length_b     8.70832
_cell_length_c     12.24990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.20522
_cell_volume       413.20376
_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
  Ce1 Ce 0.89406 0.78811 0.84830 1.00000
  Ce2 Ce 0.12654 0.25308 0.70040 1.00000
  Ce3 Ce 0.10594 0.21189 0.34830 1.00000
  Ce4 Ce 0.87346 0.74692 0.20040 1.00000
  Sc1 Sc 0.82463 0.64926 0.52151 1.00000
  Sc2 Sc 0.17537 0.35074 0.02151 1.00000
  Pd1 Pd 0.56079 0.12157 0.92323 1.00000
  Pd2 Pd 0.43921 0.87843 0.42323 1.00000
  Se1 Se 0.33883 0.67767 0.02062 1.00000
  Se2 Se 0.70261 0.40521 0.86044 1.00000
  Se3 Se 0.50035 0.00070 0.74044 1.00000
  Se4 Se 0.30830 0.61660 0.67861 1.00000
  Se5 Se 0.98434 0.96868 0.53042 1.00000
  Se6 Se 0.66117 0.32233 0.52062 1.00000
  Se7 Se 0.29739 0.59479 0.36044 1.00000
  Se8 Se 0.49965 0.99930 0.24044 1.00000
  Se9 Se 0.69170 0.38340 0.17861 1.00000
  Se10 Se 0.01566 0.03132 0.03042 1.00000
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