Navigation

HEAS Data Platform · Materials Science Database

Pm2Nd5Sm6

Alexandria ALEX

Alex-ID: agm005662919 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pm2Nd5Sm6
Alex-ID
agm005662919
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
908.06
ų
Cell a
3.6593
Å
Cell b
11.8919
Å
Cell c
20.8674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd5Sm6
Pm
4.00 · 15.4%
Nd
10.00 · 38.5%
Sm
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
0.0934
eV/atom
Corrected total energy
-120.9801
eV
Raw total energy
-120.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.6969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2023-06-20 07:18:13.443264

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: agm005662919).

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 agm005662919
data_agm005662919
_cell_length_a     3.65927
_cell_length_b     11.89186
_cell_length_c     20.86738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       908.05644
_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 0.32580 0.28419 1.00000
  Pm2 Pm 0.00000 0.67420 0.71581 1.00000
  Pm3 Pm 0.00000 0.82580 0.21581 1.00000
  Pm4 Pm 0.00000 0.17420 0.78419 1.00000
  Nd1 Nd 0.50000 0.30052 0.44532 1.00000
  Nd2 Nd 0.50000 0.69948 0.55468 1.00000
  Nd3 Nd 0.50000 0.80052 0.05468 1.00000
  Nd4 Nd 0.50000 0.19948 0.94532 1.00000
  Nd5 Nd 0.50000 0.58403 0.27770 1.00000
  Nd6 Nd 0.50000 0.41597 0.72230 1.00000
  Nd7 Nd 0.50000 0.08403 0.22230 1.00000
  Nd8 Nd 0.50000 0.91597 0.77770 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.07732 0.36552 1.00000
  Sm2 Sm 0.00000 0.92268 0.63448 1.00000
  Sm3 Sm 0.00000 0.57732 0.13448 1.00000
  Sm4 Sm 0.00000 0.42268 0.86552 1.00000
  Sm5 Sm 0.50000 0.32072 0.13180 1.00000
  Sm6 Sm 0.50000 0.67928 0.86820 1.00000
  Sm7 Sm 0.50000 0.82072 0.36820 1.00000
  Sm8 Sm 0.50000 0.17928 0.63180 1.00000
  Sm9 Sm 0.00000 0.56192 0.42280 1.00000
  Sm10 Sm 0.00000 0.43808 0.57720 1.00000
  Sm11 Sm 0.00000 0.06192 0.07720 1.00000
  Sm12 Sm 0.00000 0.93808 0.92280 1.00000
Get direct link