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PmSm4Er2Tm

Alexandria ALEX

Alex-ID: agm004867097 · Space group: Imma (#74)

Basic Information

Formula
PmSm4Er2Tm
Alex-ID
agm004867097
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
535.85
ų
Cell a
9.5196
Å
Cell b
9.5196
Å
Cell c
11.8280
Å
α angle
128.40
°
β angle
128.40
°
γ angle
88.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm4Er2Tm
Pm
2.00 · 12.5%
Sm
8.00 · 50.0%
Er
4.00 · 25.0%
Tm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4358
eV/atom
Formation energy
0.4172
eV/atom
Corrected total energy
-67.8079
eV
Raw total energy
-67.8079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
37.6496
Total magnetisation
4.2396
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

SmEr2 Sm3(Er2Tm)2 Pm2Sm3Tm Sm

Computed at

2022-07-19 12:00:50.234384

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: agm004867097).

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 agm004867097
data_agm004867097
_cell_length_a     9.51960
_cell_length_b     9.51960
_cell_length_c     11.82798
_cell_angle_alpha  128.40296
_cell_angle_beta   128.40303
_cell_angle_gamma  88.32833
_cell_volume       535.84781
_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 0.50000 0.00001 1.00000
  Pm2 Pm 1.00000 0.50000 0.49999 1.00000
  Sm1 Sm 0.24970 0.75134 0.00071 1.00000
  Sm2 Sm 0.74866 0.25030 0.49929 1.00000
  Sm3 Sm 0.25134 0.74969 0.50071 1.00000
  Sm4 Sm 0.75031 0.24866 0.99929 1.00000
  Sm5 Sm 0.74141 0.74619 0.99325 1.00000
  Sm6 Sm 0.75380 0.75859 0.50675 1.00000
  Sm7 Sm 0.24619 0.24142 0.49325 1.00000
  Sm8 Sm 0.25859 0.25381 0.00675 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.99999 0.00000 1.00000 1.00000
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