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CePr(ErSb2)2

Alexandria ALEX

Alex-ID: agm004843565 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CePr(ErSb2)2
Alex-ID
agm004843565
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
247.74
ų
Cell a
4.4433
Å
Cell b
7.6779
Å
Cell c
7.7012
Å
α angle
70.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr(ErSb2)2
Ce
1.00 · 12.5%
Pr
1.00 · 12.5%
Er
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.1028
eV/atom
Corrected total energy
-45.1556
eV
Raw total energy
-45.1556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.8268
Total magnetisation
0.7443
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CePr2Sb3 CeEr4Sb5

Computed at

2022-07-19 16:05:13.662715

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: agm004843565).

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 agm004843565
data_agm004843565
_cell_length_a     4.44331
_cell_length_b     7.67787
_cell_length_c     7.70121
_cell_angle_alpha  70.55345
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       247.73974
_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 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.76131 0.74346 1.00000
  Sb2 Sb 1.00000 0.23869 0.25654 1.00000
  Sb3 Sb 0.50000 0.76009 0.24883 1.00000
  Sb4 Sb 0.50000 0.23991 0.75117 1.00000
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