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Ce2Pm3PrSb6

Alexandria ALEX

Alex-ID: agm040234557 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm3PrSb6
Alex-ID
agm040234557
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.14
ų
Cell a
10.0740
Å
Cell b
10.0740
Å
Cell c
9.0219
Å
α angle
76.97
°
β angle
103.03
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm3PrSb6
Ce
2.00 · 16.7%
Pm
3.00 · 25.0%
Pr
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.1427
eV/atom
Corrected total energy
-69.3502
eV
Raw total energy
-69.3502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.8944
Total magnetisation
1.5334
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

CePmSb2 CePm2PrSb4

Computed at

2024-12-04 10:16:33

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: agm040234557).

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 agm040234557
data_agm040234557
_cell_length_a     10.07396
_cell_length_b     10.07396
_cell_length_c     9.02186
_cell_angle_alpha  76.96811
_cell_angle_beta   103.03189
_cell_angle_gamma  154.16708
_cell_volume       388.13914
_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 0.83336 0.16664 0.16713 1.00000
  Ce2 Ce 0.16664 0.83336 0.83287 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83428 0.16572 0.66631 1.00000
  Pm3 Pm 0.16572 0.83428 0.33369 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33210 0.66790 0.41494 1.00000
  Sb2 Sb 0.66699 0.33301 0.08276 1.00000
  Sb3 Sb 0.66790 0.33210 0.58506 1.00000
  Sb4 Sb 0.00084 0.99916 0.75338 1.00000
  Sb5 Sb 0.99916 0.00084 0.24662 1.00000
  Sb6 Sb 0.33301 0.66699 0.91724 1.00000
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