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PmSm2YTm5

Alexandria ALEX

Alex-ID: agm005153807 · Space group: I4/mcm (#140)

Basic Information

Formula
PmSm2YTm5
Alex-ID
agm005153807
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
574.97
ų
Cell a
8.7040
Å
Cell b
8.7040
Å
Cell c
9.7712
Å
α angle
116.45
°
β angle
116.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm2YTm5
Pm
2.00 · 11.1%
Sm
4.00 · 22.2%
Y
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2890
eV/atom
Formation energy
0.2706
eV/atom
Corrected total energy
-81.1657
eV
Raw total energy
-81.1657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

YTm7 Sm2Tm7 Pm2Sm3Tm YTm2

Computed at

2023-01-19 20:39:10.719333

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: agm005153807).

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 agm005153807
data_agm005153807
_cell_length_a     8.70404
_cell_length_b     8.70404
_cell_length_c     9.77124
_cell_angle_alpha  116.44834
_cell_angle_beta   116.44834
_cell_angle_gamma  90.00000
_cell_volume       574.96549
_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 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11564 0.38436 0.00000 1.00000
  Sm2 Sm 0.61564 0.11564 1.00000 1.00000
  Sm3 Sm 0.38436 0.88436 0.00000 1.00000
  Sm4 Sm 0.88436 0.61564 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.92662 0.42662 0.27275 1.00000
  Tm2 Tm 0.65388 0.15388 0.72725 1.00000
  Tm3 Tm 0.07338 0.57338 0.72725 1.00000
  Tm4 Tm 0.15388 0.07338 0.72725 1.00000
  Tm5 Tm 0.57338 0.65388 0.72725 1.00000
  Tm6 Tm 0.84612 0.92662 0.27275 1.00000
  Tm7 Tm 0.42662 0.34612 0.27275 1.00000
  Tm8 Tm 0.34612 0.84612 0.27275 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
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