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PmSm4Ho2U

Alexandria ALEX

Alex-ID: agm013301115 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmSm4Ho2U
Alex-ID
agm013301115
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
256.79
ų
Cell a
5.8979
Å
Cell b
5.8979
Å
Cell c
7.3822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm4Ho2U
Pm
1.00 · 12.5%
Sm
4.00 · 50.0%
Ho
2.00 · 25.0%
U
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3015
eV/atom
Formation energy
0.2986
eV/atom
Corrected total energy
-41.7011
eV
Raw total energy
-41.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.9035
Total magnetisation
4.8590
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

PmSm3Ho4 PmSm2 U Sm

Computed at

2024-06-01 06:03:46.928798

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: agm013301115).

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 agm013301115
data_agm013301115
_cell_length_a     5.89787
_cell_length_b     5.89787
_cell_length_c     7.38225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.79061
_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
  Sm1 Sm 0.50000 0.00000 0.73448 1.00000
  Sm2 Sm 0.50000 0.00000 0.26552 1.00000
  Sm3 Sm 0.00000 0.50000 0.26552 1.00000
  Sm4 Sm 0.00000 0.50000 0.73448 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
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