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La(PmSb)2

Alexandria ALEX

Alex-ID: agm003393733 · Space group: C2/c (#15)

Basic Information

Formula
La(PmSb)2
Alex-ID
agm003393733
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.40
ų
Cell a
8.1805
Å
Cell b
8.1805
Å
Cell c
6.2745
Å
α angle
111.56
°
β angle
111.56
°
γ angle
98.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PmSb)2
La
2.00 · 20.0%
Pm
4.00 · 40.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3131
eV/atom
Formation energy
-0.7306
eV/atom
Corrected total energy
-52.6532
eV
Raw total energy
-52.6532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4294
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1390_spg74

Decomposition

Pm5Sb3 La4Sb3 LaSb

Computed at

2022-02-11 20:32:44.500783

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: agm003393733).

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 agm003393733
data_agm003393733
_cell_length_a     8.18049
_cell_length_b     8.18049
_cell_length_c     6.27449
_cell_angle_alpha  111.56068
_cell_angle_beta   111.56068
_cell_angle_gamma  98.42798
_cell_volume       343.39786
_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
  La1 La 0.10896 0.89104 0.25000 1.00000
  La2 La 0.89104 0.10896 0.75000 1.00000
  Pm1 Pm 0.77073 0.56802 0.46948 1.00000
  Pm2 Pm 0.43198 0.22927 0.03052 1.00000
  Pm3 Pm 0.56802 0.77073 0.96948 1.00000
  Pm4 Pm 0.22927 0.43198 0.53052 1.00000
  Sb1 Sb 0.37566 0.62434 0.25000 1.00000
  Sb2 Sb 0.83214 0.16786 0.25000 1.00000
  Sb3 Sb 0.16786 0.83214 0.75000 1.00000
  Sb4 Sb 0.62434 0.37566 0.75000 1.00000
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