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Pr5Sm2TmSc

Alexandria ALEX

Alex-ID: agm005162115 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr5Sm2TmSc
Alex-ID
agm005162115
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
618.16
ų
Cell a
8.4352
Å
Cell b
8.4352
Å
Cell c
10.5383
Å
α angle
113.59
°
β angle
113.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sm2TmSc
Pr
10.00 · 55.6%
Sm
4.00 · 22.2%
Tm
2.00 · 11.1%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
0.2900
eV/atom
Corrected total energy
-83.1192
eV
Raw total energy
-83.1192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2575
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrSm4 Sm2Tm7 Pr Sc

Computed at

2023-01-19 13:53:58.390476

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: agm005162115).

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 agm005162115
data_agm005162115
_cell_length_a     8.43519
_cell_length_b     8.43519
_cell_length_c     10.53826
_cell_angle_alpha  113.59177
_cell_angle_beta   113.59177
_cell_angle_gamma  90.00000
_cell_volume       618.16110
_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 0.92702 0.42702 0.29138 1.00000
  Pr2 Pr 0.63563 0.13563 0.70862 1.00000
  Pr3 Pr 0.07298 0.57298 0.70862 1.00000
  Pr4 Pr 0.13563 0.07298 0.70862 1.00000
  Pr5 Pr 0.57298 0.63563 0.70862 1.00000
  Pr6 Pr 0.86437 0.92702 0.29138 1.00000
  Pr7 Pr 0.42702 0.36437 0.29138 1.00000
  Pr8 Pr 0.36437 0.86437 0.29138 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.12588 0.37412 0.00000 1.00000
  Sm2 Sm 0.62588 0.12588 1.00000 1.00000
  Sm3 Sm 0.37412 0.87412 0.00000 1.00000
  Sm4 Sm 0.87412 0.62588 0.00000 1.00000
  Tm1 Tm 0.25000 0.25000 0.50000 1.00000
  Tm2 Tm 0.75000 0.75000 0.50000 1.00000
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
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