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PmNd2Sb3

Alexandria ALEX

Alex-ID: agm017405938 · Space group: C2/m (#12)

Basic Information

Formula
PmNd2Sb3
Alex-ID
agm017405938
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.31
ų
Cell a
7.8191
Å
Cell b
7.8191
Å
Cell c
7.8175
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2Sb3
Pm
2.00 · 16.7%
Nd
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.1867
eV/atom
Corrected total energy
-67.5657
eV
Raw total energy
-67.5657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2050
eV
DOS at Fermi level
2.1100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

PmNd3Sb4 Pm3NdSb4

Computed at

2025-01-06 22:37:34

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: agm017405938).

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 agm017405938
data_agm017405938
_cell_length_a     7.81907
_cell_length_b     7.81907
_cell_length_c     7.81749
_cell_angle_alpha  80.41582
_cell_angle_beta   99.58418
_cell_angle_gamma  60.00372
_cell_volume       390.30757
_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 0.66678 0.66678 0.50000 1.00000
  Pm2 Pm 0.33322 0.33322 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.83371 0.83371 0.00000 1.00000
  Nd4 Nd 0.16629 0.16629 0.00000 1.00000
  Sb1 Sb 0.74839 0.25161 0.74846 1.00000
  Sb2 Sb 0.25161 0.74839 0.25154 1.00000
  Sb3 Sb 0.08296 0.58265 0.74880 1.00000
  Sb4 Sb 0.41735 0.91704 0.74880 1.00000
  Sb5 Sb 0.58265 0.08296 0.25120 1.00000
  Sb6 Sb 0.91704 0.41735 0.25120 1.00000
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