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Pr2Sm4Tm7

Alexandria ALEX

Alex-ID: agm005641282 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Sm4Tm7
Alex-ID
agm005641282
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
416.07
ų
Cell a
6.1718
Å
Cell b
7.9780
Å
Cell c
9.4178
Å
α angle
114.92
°
β angle
90.02
°
γ angle
82.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm4Tm7
Pr
2.00 · 15.4%
Sm
4.00 · 30.8%
Tm
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-59.4386
eV
Raw total energy
-59.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_85_spg2

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-06-15 09:30:13.934081

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: agm005641282).

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 agm005641282
data_agm005641282
_cell_length_a     6.17181
_cell_length_b     7.97796
_cell_length_c     9.41784
_cell_angle_alpha  114.92142
_cell_angle_beta   90.01798
_cell_angle_gamma  82.41331
_cell_volume       416.07004
_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 0.76975 0.38308 0.92398 1.00000
  Pr2 Pr 0.23025 0.61692 0.07602 1.00000
  Sm1 Sm 0.30684 0.14961 0.76674 1.00000
  Sm2 Sm 0.69315 0.85039 0.23326 1.00000
  Sm3 Sm 0.61437 0.30800 0.53770 1.00000
  Sm4 Sm 0.38563 0.69200 0.46230 1.00000
  Tm1 Tm 0.54014 0.77104 0.84537 1.00000
  Tm2 Tm 0.45986 0.22896 0.15463 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.84738 0.91977 0.61583 1.00000
  Tm5 Tm 0.15262 0.08023 0.38418 1.00000
  Tm6 Tm 0.92268 0.45861 0.30917 1.00000
  Tm7 Tm 0.07732 0.54139 0.69083 1.00000
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