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Pm3Nd(SmSb3)2

Alexandria ALEX

Alex-ID: agm077625865 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Nd(SmSb3)2
Alex-ID
agm077625865
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.28
ų
Cell a
10.0327
Å
Cell b
10.0327
Å
Cell c
8.9724
Å
α angle
77.13
°
β angle
102.87
°
γ angle
154.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd(SmSb3)2
Pm
3.00 · 25.0%
Nd
1.00 · 8.3%
Sm
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.1820
eV/atom
Corrected total energy
-67.3893
eV
Raw total energy
-67.3893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
1.8224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Pm3SmSb4 PmSm3Sb4 PmNd3Sb4

Computed at

2025-01-10 03:23:16

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: agm077625865).

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 agm077625865
data_agm077625865
_cell_length_a     10.03269
_cell_length_b     10.03269
_cell_length_c     8.97240
_cell_angle_alpha  77.13077
_cell_angle_beta   102.86923
_cell_angle_gamma  154.08250
_cell_volume       384.28347
_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
  Pm1 Pm 0.83323 0.16677 0.16678 1.00000
  Pm2 Pm 0.16677 0.83323 0.83322 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.83346 0.16654 0.66689 1.00000
  Sm2 Sm 0.16654 0.83346 0.33311 1.00000
  Sb1 Sb 0.00019 0.99981 0.24878 1.00000
  Sb2 Sb 0.99981 0.00019 0.75122 1.00000
  Sb3 Sb 0.33333 0.66667 0.91590 1.00000
  Sb4 Sb 0.66667 0.33333 0.08410 1.00000
  Sb5 Sb 0.33246 0.66754 0.41731 1.00000
  Sb6 Sb 0.66754 0.33246 0.58269 1.00000
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