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Ce2ScPaSb4

Alexandria ALEX

Alex-ID: agm004841102 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce2ScPaSb4
Alex-ID
agm004841102
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
239.28
ų
Cell a
4.3944
Å
Cell b
7.5796
Å
Cell c
7.6199
Å
α angle
109.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ScPaSb4
Ce
2.00 · 25.0%
Sc
1.00 · 12.5%
Pa
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.8548
eV/atom
Corrected total energy
-51.0259
eV
Raw total energy
-51.0259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
18.4281
Total magnetisation
2.6739
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

ScSb ScPa3Sb5 Pa3Sb CeSb

Computed at

2022-07-20 07:38:02.280120

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: agm004841102).

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 agm004841102
data_agm004841102
_cell_length_a     4.39438
_cell_length_b     7.57964
_cell_length_c     7.61987
_cell_angle_alpha  109.47379
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.28215
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.23780 0.23226 1.00000
  Sb2 Sb 0.50000 0.76220 0.76774 1.00000
  Sb3 Sb 0.00000 0.24660 0.76280 1.00000
  Sb4 Sb 0.00000 0.75340 0.23720 1.00000
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