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PmSmDy2Tm5

Alexandria ALEX

Alex-ID: agm005148109 · Space group: I4/mcm (#140)

Basic Information

Formula
PmSmDy2Tm5
Alex-ID
agm005148109
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
570.94
ų
Cell a
8.7776
Å
Cell b
8.7776
Å
Cell c
9.6663
Å
α angle
117.00
°
β angle
117.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmDy2Tm5
Pm
2.00 · 11.1%
Sm
2.00 · 11.1%
Dy
4.00 · 22.2%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2987
eV/atom
Formation energy
0.2833
eV/atom
Corrected total energy
-76.9781
eV
Raw total energy
-76.9781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Pm2Dy7 Pm3Dy5 Pm2Sm3Tm DyTm5

Computed at

2023-01-17 20:07:30.820329

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: agm005148109).

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 agm005148109
data_agm005148109
_cell_length_a     8.77760
_cell_length_b     8.77760
_cell_length_c     9.66629
_cell_angle_alpha  117.00265
_cell_angle_beta   117.00265
_cell_angle_gamma  90.00000
_cell_volume       570.94329
_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 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.11454 0.38546 0.00000 1.00000
  Dy2 Dy 0.61454 0.11454 1.00000 1.00000
  Dy3 Dy 0.38546 0.88546 0.00000 1.00000
  Dy4 Dy 0.88546 0.61454 0.00000 1.00000
  Tm1 Tm 0.92806 0.42806 0.26643 1.00000
  Tm2 Tm 0.66163 0.16163 0.73357 1.00000
  Tm3 Tm 0.07194 0.57194 0.73357 1.00000
  Tm4 Tm 0.16163 0.07194 0.73357 1.00000
  Tm5 Tm 0.57194 0.66163 0.73357 1.00000
  Tm6 Tm 0.83837 0.92806 0.26643 1.00000
  Tm7 Tm 0.42806 0.33837 0.26643 1.00000
  Tm8 Tm 0.33837 0.83837 0.26643 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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