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PmPr4Nd2Sm

Alexandria ALEX

Alex-ID: agm024298946 · Space group: C2/m (#12)

Basic Information

Formula
PmPr4Nd2Sm
Alex-ID
agm024298946
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.59
ų
Cell a
6.3805
Å
Cell b
6.3805
Å
Cell c
10.4379
Å
α angle
65.85
°
β angle
114.15
°
γ angle
131.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr4Nd2Sm
Pm
1.00 · 12.5%
Pr
4.00 · 50.0%
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-38.0362
eV
Raw total energy
-38.0362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
12.6706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_217_spg5

Decomposition

PrNd2 Pm2Nd PrSm4 Pr

Computed at

2025-07-01 08:29:00

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: agm024298946).

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 agm024298946
data_agm024298946
_cell_length_a     6.38047
_cell_length_b     6.38047
_cell_length_c     10.43794
_cell_angle_alpha  65.85053
_cell_angle_beta   114.14947
_cell_angle_gamma  131.69994
_cell_volume       283.59430
_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 0.50000 1.00000
  Pr1 Pr 0.74994 0.25006 0.62526 1.00000
  Pr2 Pr 0.25001 0.74999 0.87536 1.00000
  Pr3 Pr 0.25006 0.74994 0.37474 1.00000
  Pr4 Pr 0.74999 0.25001 0.12464 1.00000
  Nd1 Nd 0.49978 0.50022 0.75036 1.00000
  Nd2 Nd 0.50022 0.49978 0.24964 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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