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Ce2PmSb2

Alexandria ALEX

Alex-ID: agm003389313 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2PmSb2
Alex-ID
agm003389313
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
319.47
ų
Cell a
4.5214
Å
Cell b
6.1804
Å
Cell c
12.2840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmSb2
Ce
4.00 · 40.0%
Pm
2.00 · 20.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2136
eV/atom
Formation energy
-0.7274
eV/atom
Corrected total energy
-57.0001
eV
Raw total energy
-57.0001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
33.2179
Total magnetisation
5.1343
μB

Additional Information

Prototype ID

AB2C2_1389_spg36

Decomposition

CePmSb CeSb

Computed at

2022-02-11 21:46:35.915805

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: agm003389313).

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 agm003389313
data_agm003389313
_cell_length_a     4.52136
_cell_length_b     6.18037
_cell_length_c     12.28398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.45584
_cell_volume       319.47145
_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 0.96034 0.92068 0.13740 1.00000
  Ce2 Ce 0.32434 0.64869 0.82401 1.00000
  Ce3 Ce 0.03966 0.07932 0.63740 1.00000
  Ce4 Ce 0.67566 0.35131 0.32401 1.00000
  Pm1 Pm 0.65559 0.31118 0.99033 1.00000
  Pm2 Pm 0.34441 0.68882 0.49033 1.00000
  Sb1 Sb 0.25954 0.51907 0.14709 1.00000
  Sb2 Sb 0.00582 0.01163 0.88647 1.00000
  Sb3 Sb 0.74046 0.48093 0.64709 1.00000
  Sb4 Sb 0.99418 0.98837 0.38647 1.00000
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