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PrSm4Tm

Alexandria ALEX

Alex-ID: agm070103473 · Space group: C2/m (#12)

Basic Information

Formula
PrSm4Tm
Alex-ID
agm070103473
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.99
ų
Cell a
6.2532
Å
Cell b
6.2532
Å
Cell c
10.2322
Å
α angle
66.01
°
β angle
113.99
°
γ angle
146.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm4Tm
Pr
1.00 · 16.7%
Sm
4.00 · 66.7%
Tm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-28.0176
eV
Raw total energy
-28.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.8402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_645_spg2

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2025-04-15 02:37:22

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: agm070103473).

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 agm070103473
data_agm070103473
_cell_length_a     6.25316
_cell_length_b     6.25316
_cell_length_c     10.23217
_cell_angle_alpha  66.00897
_cell_angle_beta   113.99103
_cell_angle_gamma  146.29419
_cell_volume       200.99362
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.16611 0.83389 0.32907 1.00000
  Sm2 Sm 0.83389 0.16611 0.67093 1.00000
  Sm3 Sm 0.16626 0.83374 0.83690 1.00000
  Sm4 Sm 0.83374 0.16626 0.16310 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
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