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Pr2Sm4Tm5

Alexandria ALEX

Alex-ID: agm005648733 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Sm4Tm5
Alex-ID
agm005648733
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
360.77
ų
Cell a
3.5794
Å
Cell b
8.5948
Å
Cell c
14.4432
Å
α angle
90.62
°
β angle
125.71
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm4Tm5
Pr
2.00 · 18.2%
Sm
4.00 · 36.4%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
0.0538
eV/atom
Corrected total energy
-50.2273
eV
Raw total energy
-50.2273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3961
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B4C5_493_spg12

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-06-22 10:16:13.688754

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: agm005648733).

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 agm005648733
data_agm005648733
_cell_length_a     3.57937
_cell_length_b     8.59479
_cell_length_c     14.44316
_cell_angle_alpha  90.62172
_cell_angle_beta   125.70922
_cell_angle_gamma  89.45265
_cell_volume       360.76532
_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 0.94631 0.64967 0.89932 1.00000
  Pr2 Pr 0.05369 0.35033 0.10068 1.00000
  Sm1 Sm 0.06618 0.20474 0.52816 1.00000
  Sm2 Sm 0.24998 0.74696 0.17959 1.00000
  Sm3 Sm 0.93382 0.79526 0.47184 1.00000
  Sm4 Sm 0.75002 0.25304 0.82041 1.00000
  Tm1 Tm 0.83974 0.52603 0.64777 1.00000
  Tm2 Tm 0.16026 0.47397 0.35223 1.00000
  Tm3 Tm 0.01341 0.92792 0.71397 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.98659 0.07208 0.28603 1.00000
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