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Ce3Pm2PrSb6

Alexandria ALEX

Alex-ID: agm033809923 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pm2PrSb6
Alex-ID
agm033809923
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.65
ų
Cell a
10.0790
Å
Cell b
10.0790
Å
Cell c
9.0228
Å
α angle
77.09
°
β angle
77.09
°
γ angle
25.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pm2PrSb6
Ce
3.00 · 25.0%
Pm
2.00 · 16.7%
Pr
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.1190
eV/atom
Corrected total energy
-70.2493
eV
Raw total energy
-70.2493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
19.9823
Total magnetisation
2.3354
μB

Additional Information

Prototype ID

AB2C3D6_521_spg12

Decomposition

CePm2PrSb4 CeSb

Computed at

2024-08-25 00:04:28.794200

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: agm033809923).

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 agm033809923
data_agm033809923
_cell_length_a     10.07904
_cell_length_b     10.07904
_cell_length_c     9.02276
_cell_angle_alpha  77.09116
_cell_angle_beta   77.09116
_cell_angle_gamma  25.82420
_cell_volume       388.65093
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.16691 0.16691 0.66726 1.00000
  Ce3 Ce 0.83309 0.83309 0.33274 1.00000
  Pm1 Pm 0.16641 0.16641 0.16512 1.00000
  Pm2 Pm 0.83359 0.83359 0.83488 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66774 0.66774 0.91465 1.00000
  Sb2 Sb 0.33340 0.33340 0.58271 1.00000
  Sb3 Sb 0.33226 0.33226 0.08535 1.00000
  Sb4 Sb 0.00044 0.00044 0.74577 1.00000
  Sb5 Sb 0.99956 0.99956 0.25423 1.00000
  Sb6 Sb 0.66660 0.66660 0.41729 1.00000
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