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Pm5NdSm2Er

Alexandria ALEX

Alex-ID: agm005147789 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm5NdSm2Er
Alex-ID
agm005147789
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
618.81
ų
Cell a
8.8910
Å
Cell b
8.8910
Å
Cell c
10.0402
Å
α angle
116.28
°
β angle
116.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5NdSm2Er
Pm
10.00 · 55.6%
Nd
2.00 · 11.1%
Sm
4.00 · 22.2%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2856
eV/atom
Formation energy
0.2827
eV/atom
Corrected total energy
-79.9820
eV
Raw total energy
-79.9820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1697
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PmSm2 Pm2SmEr6 Pm2Nd Pm

Computed at

2023-01-16 14:11:00.836036

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: agm005147789).

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 agm005147789
data_agm005147789
_cell_length_a     8.89100
_cell_length_b     8.89100
_cell_length_c     10.04017
_cell_angle_alpha  116.28085
_cell_angle_beta   116.28085
_cell_angle_gamma  90.00000
_cell_volume       618.81492
_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 0.92918 0.42918 0.27557 1.00000
  Pm2 Pm 0.65361 0.15361 0.72443 1.00000
  Pm3 Pm 0.07082 0.57082 0.72443 1.00000
  Pm4 Pm 0.15361 0.07082 0.72443 1.00000
  Pm5 Pm 0.57082 0.65361 0.72443 1.00000
  Pm6 Pm 0.84639 0.92918 0.27557 1.00000
  Pm7 Pm 0.42918 0.34639 0.27557 1.00000
  Pm8 Pm 0.34639 0.84639 0.27557 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11623 0.38377 0.00000 1.00000
  Sm2 Sm 0.61623 0.11623 0.00000 1.00000
  Sm3 Sm 0.38377 0.88377 1.00000 1.00000
  Sm4 Sm 0.88377 0.61623 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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