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PmPr2(Sm2Ho)2

Alexandria ALEX

Alex-ID: agm004569643 · Space group: P-1 (#2)

Basic Information

Formula
PmPr2(Sm2Ho)2
Alex-ID
agm004569643
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.85
ų
Cell a
6.9344
Å
Cell b
10.0304
Å
Cell c
6.7213
Å
α angle
121.26
°
β angle
126.96
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2(Sm2Ho)2
Pm
1.00 · 11.1%
Pr
2.00 · 22.2%
Sm
4.00 · 44.4%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
0.0754
eV/atom
Corrected total energy
-41.6909
eV
Raw total energy
-41.6909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_213_spg12

Decomposition

Pm2SmHo6 PrSm4 Pm3SmHo4 Pr

Computed at

2022-06-19 20:10:58.526960

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: agm004569643).

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 agm004569643
data_agm004569643
_cell_length_a     6.93435
_cell_length_b     10.03038
_cell_length_c     6.72134
_cell_angle_alpha  121.25520
_cell_angle_beta   126.96216
_cell_angle_gamma  59.44535
_cell_volume       305.84875
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.26998 0.65652 0.60001 1.00000
  Pr2 Pr 0.73002 0.34348 0.39999 1.00000
  Sm1 Sm 0.73668 0.88335 0.20063 1.00000
  Sm2 Sm 0.62343 0.75772 0.50961 1.00000
  Sm3 Sm 0.26332 0.11665 0.79937 1.00000
  Sm4 Sm 0.37657 0.24228 0.49039 1.00000
  Ho1 Ho 0.82056 0.44465 0.03491 1.00000
  Ho2 Ho 0.17944 0.55535 0.96509 1.00000
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