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Ce2PrPaSb4

Alexandria ALEX

Alex-ID: agm004843580 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce2PrPaSb4
Alex-ID
agm004843580
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
254.57
ų
Cell a
4.4755
Å
Cell b
7.7722
Å
Cell c
7.7579
Å
α angle
109.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrPaSb4
Ce
2.00 · 25.0%
Pr
1.00 · 12.5%
Pa
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.9265
eV/atom
Corrected total energy
-50.0517
eV
Raw total energy
-50.0517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
19.3697
Total magnetisation
2.7890
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CePrSb2 Pa3Sb4 CeSb Pa3Sb

Computed at

2022-07-19 16:10:17.103057

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: agm004843580).

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 agm004843580
data_agm004843580
_cell_length_a     4.47548
_cell_length_b     7.77224
_cell_length_c     7.75786
_cell_angle_alpha  109.37809
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.56584
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.25695 0.24944 1.00000
  Sb2 Sb 0.50000 0.74305 0.75056 1.00000
  Sb3 Sb 0.00000 0.25764 0.75521 1.00000
  Sb4 Sb 0.00000 0.74236 0.24479 1.00000
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