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Pm(NdSb)4

Alexandria ALEX

Alex-ID: agm003597488 · Space group: I-42m (#121)

Basic Information

Formula
Pm(NdSb)4
Alex-ID
agm003597488
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
329.48
ų
Cell a
8.1322
Å
Cell b
8.1322
Å
Cell c
7.6084
Å
α angle
122.31
°
β angle
122.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdSb)4
Pm
1.00 · 11.1%
Nd
4.00 · 44.4%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4517
eV/atom
Formation energy
-0.6410
eV/atom
Corrected total energy
-46.0985
eV
Raw total energy
-46.0985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8302
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_216_spg121

Decomposition

Pm2(NdSb)3 PmNd3Sb4 Nd5Sb3

Computed at

2022-04-05 23:10:06.204356

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: agm003597488).

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 agm003597488
data_agm003597488
_cell_length_a     8.13224
_cell_length_b     8.13224
_cell_length_c     7.60838
_cell_angle_alpha  122.30502
_cell_angle_beta   122.30502
_cell_angle_gamma  90.00000
_cell_volume       329.47926
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.32836 0.32836 0.65671 1.00000
  Nd4 Nd 0.67164 0.67164 0.34329 1.00000
  Sb1 Sb 0.61867 0.61867 0.70926 1.00000
  Sb2 Sb 0.38133 0.90942 0.29074 1.00000
  Sb3 Sb 0.09058 0.09058 0.70926 1.00000
  Sb4 Sb 0.90942 0.38133 0.29074 1.00000
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