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Pm4Nd3Sb4

Alexandria ALEX

Alex-ID: agm003379445 · Space group: Immm (#71)

Basic Information

Formula
Pm4Nd3Sb4
Alex-ID
agm003379445
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
344.56
ų
Cell a
4.1690
Å
Cell b
9.2117
Å
Cell c
10.2983
Å
α angle
116.57
°
β angle
101.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3Sb4
Pm
4.00 · 36.4%
Nd
3.00 · 27.3%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.8258
eV/atom
Corrected total energy
-58.8931
eV
Raw total energy
-58.8931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.2835
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

Pm2(NdSb)3 Pm2Nd Pm5Sb3

Computed at

2022-02-09 06:19:01.439324

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: agm003379445).

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 agm003379445
data_agm003379445
_cell_length_a     4.16902
_cell_length_b     9.21170
_cell_length_c     10.29830
_cell_angle_alpha  116.56698
_cell_angle_beta   101.67809
_cell_angle_gamma  90.00000
_cell_volume       344.55622
_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 0.33026 0.15334 0.66052 1.00000
  Pm2 Pm 0.66974 0.49282 0.33948 1.00000
  Pm3 Pm 0.66974 0.84666 0.33948 1.00000
  Pm4 Pm 0.33026 0.50718 0.66052 1.00000
  Nd1 Nd 0.09710 0.09710 0.19421 1.00000
  Nd2 Nd 0.90290 0.90290 0.80579 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.26875 0.76875 0.53750 1.00000
  Sb2 Sb 0.73125 0.23125 0.46250 1.00000
  Sb3 Sb 0.50000 0.78561 0.00000 1.00000
  Sb4 Sb 0.50000 0.21439 1.00000 1.00000
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