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Pr2Sm3Ho7

Alexandria ALEX

Alex-ID: agm027201612 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm3Ho7
Alex-ID
agm027201612
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.83
ų
Cell a
17.3794
Å
Cell b
17.3794
Å
Cell c
6.2073
Å
α angle
86.63
°
β angle
93.37
°
γ angle
168.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3Ho7
Pr
2.00 · 16.7%
Sm
3.00 · 25.0%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
0.0134
eV/atom
Corrected total energy
-55.6268
eV
Raw total energy
-55.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
15.4765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

PrSmHo4 Sm2Ho7 PrSm4

Computed at

2025-04-01 18:03:44

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: agm027201612).

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 agm027201612
data_agm027201612
_cell_length_a     17.37936
_cell_length_b     17.37936
_cell_length_c     6.20726
_cell_angle_alpha  86.63209
_cell_angle_beta   93.36791
_cell_angle_gamma  168.00935
_cell_volume       388.82504
_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
  Pr1 Pr 0.66570 0.33430 0.05571 1.00000
  Pr2 Pr 0.33430 0.66570 0.94429 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16563 0.83437 0.55504 1.00000
  Sm3 Sm 0.83437 0.16563 0.44496 1.00000
  Ho1 Ho 0.25014 0.74986 0.24955 1.00000
  Ho2 Ho 0.74986 0.25014 0.75045 1.00000
  Ho3 Ho 0.58227 0.41773 0.36150 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Ho5 Ho 0.41773 0.58227 0.63850 1.00000
  Ho6 Ho 0.91751 0.08249 0.13751 1.00000
  Ho7 Ho 0.08249 0.91751 0.86249 1.00000
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