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Pm2Sm2HoEr4

Alexandria ALEX

Alex-ID: agm004562011 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm2HoEr4
Alex-ID
agm004562011
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.54
ų
Cell a
3.5979
Å
Cell b
9.5095
Å
Cell c
9.5707
Å
α angle
115.28
°
β angle
90.00
°
γ angle
100.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm2HoEr4
Pm
2.00 · 22.2%
Sm
2.00 · 22.2%
Ho
1.00 · 11.1%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-41.7534
eV
Raw total energy
-41.7534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1905
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D4_214_spg12

Decomposition

PmSm3Ho4 PmSm2 Pm2SmEr6 Pm3SmHo4

Computed at

2022-06-19 19:36:34.906187

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: agm004562011).

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 agm004562011
data_agm004562011
_cell_length_a     3.59786
_cell_length_b     9.50948
_cell_length_c     9.57068
_cell_angle_alpha  115.28055
_cell_angle_beta   90.00000
_cell_angle_gamma  100.90450
_cell_volume       289.53653
_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 0.33465 0.66930 0.99828 1.00000
  Pm2 Pm 0.66535 0.33070 0.00172 1.00000
  Sm1 Sm 0.85279 0.70558 0.33698 1.00000
  Sm2 Sm 0.14721 0.29442 0.66302 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.81518 0.63035 0.66422 1.00000
  Er2 Er 0.18482 0.36965 0.33578 1.00000
  Er3 Er 0.51937 0.03873 0.33233 1.00000
  Er4 Er 0.48063 0.96127 0.66767 1.00000
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