Navigation

HEAS Data Platform · Materials Science Database

PmNd4Sm2Sc

Alexandria ALEX

Alex-ID: agm004862893 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmNd4Sm2Sc
Alex-ID
agm004862893
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
266.39
ų
Cell a
5.1258
Å
Cell b
5.1088
Å
Cell c
11.3835
Å
α angle
63.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd4Sm2Sc
Pm
1.00 · 12.5%
Nd
4.00 · 50.0%
Sm
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-39.3708
eV
Raw total energy
-39.3708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.2324
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

PmNd3Sm4 Pm2Nd Sc Nd

Computed at

2022-07-20 04:47:56.014630

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: agm004862893).

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 agm004862893
data_agm004862893
_cell_length_a     5.12577
_cell_length_b     5.10875
_cell_length_c     11.38349
_cell_angle_alpha  63.33688
_cell_angle_beta   89.99963
_cell_angle_gamma  90.00002
_cell_volume       266.39257
_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 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.75694 0.74324 1.00000
  Nd2 Nd 1.00000 0.24306 0.25676 1.00000
  Nd3 Nd 0.50000 0.74372 0.25630 1.00000
  Nd4 Nd 0.50000 0.25628 0.74370 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
Get direct link