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Ce2Pm(SmSb2)3

Alexandria ALEX

Alex-ID: agm035692004 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm(SmSb2)3
Alex-ID
agm035692004
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.40
ų
Cell a
10.0234
Å
Cell b
10.0234
Å
Cell c
8.9770
Å
α angle
76.98
°
β angle
103.02
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm(SmSb2)3
Ce
2.00 · 16.7%
Pm
1.00 · 8.3%
Sm
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.1363
eV/atom
Corrected total energy
-69.1583
eV
Raw total energy
-69.1583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
14.3607
Total magnetisation
1.5247
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

CePm2Sb3 CeSm2Sb3

Computed at

2025-01-03 10:09:23

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: agm035692004).

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 agm035692004
data_agm035692004
_cell_length_a     10.02335
_cell_length_b     10.02335
_cell_length_c     8.97704
_cell_angle_alpha  76.97518
_cell_angle_beta   103.02482
_cell_angle_gamma  154.16328
_cell_volume       382.40427
_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 0.83376 0.16624 0.16757 1.00000
  Ce2 Ce 0.16624 0.83376 0.83243 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83387 0.16613 0.66610 1.00000
  Sm3 Sm 0.16613 0.83387 0.33390 1.00000
  Sb1 Sb 0.33291 0.66709 0.41641 1.00000
  Sb2 Sb 0.66679 0.33321 0.08351 1.00000
  Sb3 Sb 0.66709 0.33291 0.58359 1.00000
  Sb4 Sb 0.00017 0.99983 0.75124 1.00000
  Sb5 Sb 0.99983 0.00017 0.24876 1.00000
  Sb6 Sb 0.33321 0.66679 0.91649 1.00000
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