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PrSmEr2Tm5

Alexandria ALEX

Alex-ID: agm005148034 · Space group: I4/mcm (#140)

Basic Information

Formula
PrSmEr2Tm5
Alex-ID
agm005148034
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
575.34
ų
Cell a
8.8957
Å
Cell b
8.8957
Å
Cell c
9.6139
Å
α angle
117.56
°
β angle
117.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmEr2Tm5
Pr
2.00 · 11.1%
Sm
2.00 · 11.1%
Er
4.00 · 22.2%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
0.2880
eV/atom
Corrected total energy
-76.7982
eV
Raw total energy
-76.7982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0481
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

PrSm4 ErTm5 Pr ErTm2

Computed at

2023-01-19 13:54:37.997839

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: agm005148034).

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 agm005148034
data_agm005148034
_cell_length_a     8.89568
_cell_length_b     8.89568
_cell_length_c     9.61391
_cell_angle_alpha  117.55799
_cell_angle_beta   117.55799
_cell_angle_gamma  90.00000
_cell_volume       575.34047
_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 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 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
  Er1 Er 0.11264 0.38736 0.00000 1.00000
  Er2 Er 0.61264 0.11264 1.00000 1.00000
  Er3 Er 0.38736 0.88736 0.00000 1.00000
  Er4 Er 0.88736 0.61264 0.00000 1.00000
  Tm1 Tm 0.92676 0.42676 0.26053 1.00000
  Tm2 Tm 0.66623 0.16623 0.73947 1.00000
  Tm3 Tm 0.07324 0.57324 0.73947 1.00000
  Tm4 Tm 0.16623 0.07324 0.73947 1.00000
  Tm5 Tm 0.57324 0.66623 0.73947 1.00000
  Tm6 Tm 0.83377 0.92676 0.26053 1.00000
  Tm7 Tm 0.42676 0.33377 0.26053 1.00000
  Tm8 Tm 0.33377 0.83377 0.26053 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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