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Pm2Sm2Ho5

Alexandria ALEX

Alex-ID: agm009488150 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm2Ho5
Alex-ID
agm009488150
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.81
ų
Cell a
7.9821
Å
Cell b
7.9821
Å
Cell c
8.0089
Å
α angle
72.49
°
β angle
72.49
°
γ angle
36.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm2Ho5
Pm
2.00 · 22.2%
Sm
2.00 · 22.2%
Ho
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-41.6485
eV
Raw total energy
-41.6485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_239_spg12

Decomposition

PmSm3Ho4 Pm(SmHo3)2 Pm3SmHo4

Computed at

2024-05-15 07:33:46.546052

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: agm009488150).

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 agm009488150
data_agm009488150
_cell_length_a     7.98206
_cell_length_b     7.98206
_cell_length_c     8.00887
_cell_angle_alpha  72.49433
_cell_angle_beta   72.49433
_cell_angle_gamma  36.93703
_cell_volume       290.81239
_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 0.77777 0.77777 0.83443 1.00000
  Pm2 Pm 0.22223 0.22223 0.16557 1.00000
  Sm1 Sm 0.66576 0.66576 0.49916 1.00000
  Sm2 Sm 0.33424 0.33424 0.50084 1.00000
  Ho1 Ho 0.55448 0.55448 0.16550 1.00000
  Ho2 Ho 0.44552 0.44552 0.83450 1.00000
  Ho3 Ho 0.89034 0.89034 0.16687 1.00000
  Ho4 Ho 0.10966 0.10966 0.83313 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
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