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Pr2Ho2U2Sn

Alexandria ALEX

Alex-ID: agm011369847 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Ho2U2Sn
Alex-ID
agm011369847
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.11
ų
Cell a
12.8881
Å
Cell b
12.8881
Å
Cell c
4.1300
Å
α angle
80.78
°
β angle
80.78
°
γ angle
18.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho2U2Sn
Pr
2.00 · 28.6%
Ho
2.00 · 28.6%
U
2.00 · 28.6%
Sn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.4404
eV/atom
Formation energy
0.1665
eV/atom
Corrected total energy
-44.1390
eV
Raw total energy
-44.1390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5359
Total magnetisation
-3.8689
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Pr2Ho7 Pr Ho5Sn3 U

Computed at

2024-07-19 23:14:55.711340

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: agm011369847).

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 agm011369847
data_agm011369847
_cell_length_a     12.88811
_cell_length_b     12.88812
_cell_length_c     4.12998
_cell_angle_alpha  80.77993
_cell_angle_beta   80.78022
_cell_angle_gamma  18.43985
_cell_volume       214.11176
_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 0.63392 0.63392 0.36608 1.00000
  Pr2 Pr 0.36608 0.36608 0.63392 1.00000
  Ho1 Ho 0.78668 0.78668 0.21332 1.00000
  Ho2 Ho 0.21332 0.21332 0.78668 1.00000
  U1 U 0.95106 0.95106 0.04894 1.00000
  U2 U 0.04894 0.04894 0.95106 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
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