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Ce2Pr3HoSb6

Alexandria ALEX

Alex-ID: agm030702122 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr3HoSb6
Alex-ID
agm030702122
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.37
ų
Cell a
10.0747
Å
Cell b
10.0747
Å
Cell c
9.0247
Å
α angle
76.96
°
β angle
103.04
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr3HoSb6
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
Ho
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.1269
eV/atom
Corrected total energy
-69.0556
eV
Raw total energy
-69.0556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.3994
Total magnetisation
1.5095
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

CeHo2Sb3 CePr2Sb3

Computed at

2025-03-13 00:05:28

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: agm030702122).

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 agm030702122
data_agm030702122
_cell_length_a     10.07473
_cell_length_b     10.07473
_cell_length_c     9.02472
_cell_angle_alpha  76.96428
_cell_angle_beta   103.03572
_cell_angle_gamma  154.16330
_cell_volume       388.36788
_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 0.16781 0.83219 0.33405 1.00000
  Ce2 Ce 0.83219 0.16781 0.66595 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83527 0.16473 0.16709 1.00000
  Pr3 Pr 0.16473 0.83527 0.83291 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33547 0.66453 0.42126 1.00000
  Sb2 Sb 0.33278 0.66722 0.91218 1.00000
  Sb3 Sb 0.66453 0.33547 0.57874 1.00000
  Sb4 Sb 0.99740 0.00260 0.73997 1.00000
  Sb5 Sb 0.00260 0.99740 0.26003 1.00000
  Sb6 Sb 0.66722 0.33278 0.08782 1.00000
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