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PrSm5Ho6

Alexandria ALEX

Alex-ID: agm006118970 · Space group: Immm (#71)

Basic Information

Formula
PrSm5Ho6
Alex-ID
agm006118970
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
393.76
ų
Cell a
10.1820
Å
Cell b
10.1820
Å
Cell c
5.8496
Å
α angle
106.70
°
β angle
106.70
°
γ angle
124.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm5Ho6
Pr
1.00 · 8.3%
Ho
6.00 · 50.0%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
0.1068
eV/atom
Corrected total energy
-54.5916
eV
Raw total energy
-54.5915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
20.7262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

PrSmHo4 Sm2Ho7 PrSm4

Computed at

2023-09-04 03:56:16.875503

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: agm006118970).

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 agm006118970
data_agm006118970
_cell_length_a     10.18201
_cell_length_b     10.18201
_cell_length_c     5.84960
_cell_angle_alpha  106.70007
_cell_angle_beta   106.70007
_cell_angle_gamma  124.44162
_cell_volume       393.75982
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.43034 0.06979 0.25006 1.00000
  Ho2 Ho 0.93021 0.56966 0.74994 1.00000
  Ho3 Ho 0.25025 0.25025 0.75033 1.00000
  Ho4 Ho 0.74975 0.74975 0.24967 1.00000
  Ho5 Ho 0.06979 0.43034 0.25006 1.00000
  Ho6 Ho 0.56966 0.93021 0.74994 1.00000
  Sm1 Sm 0.84569 0.15431 0.50000 1.00000
  Sm2 Sm 0.65350 0.34650 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.34650 0.65350 1.00000 1.00000
  Sm5 Sm 0.15431 0.84569 0.50000 1.00000
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