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La2Pr5DyTm

Alexandria ALEX

Alex-ID: agm005164971 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2Pr5DyTm
Alex-ID
agm005164971
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
640.39
ų
Cell a
8.6141
Å
Cell b
8.6141
Å
Cell c
10.5632
Å
α angle
114.06
°
β angle
114.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr5DyTm
La
4.00 · 22.2%
Pr
10.00 · 55.6%
Dy
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2531
eV/atom
Formation energy
0.2479
eV/atom
Corrected total energy
-81.2381
eV
Raw total energy
-81.2381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7114
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La3Pr5 PrDy5 Pr DyTm5

Computed at

2023-01-08 00:04:53.253285

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: agm005164971).

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 agm005164971
data_agm005164971
_cell_length_a     8.61415
_cell_length_b     8.61415
_cell_length_c     10.56324
_cell_angle_alpha  114.06305
_cell_angle_beta   114.06305
_cell_angle_gamma  90.00000
_cell_volume       640.39068
_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
  La1 La 0.12376 0.37624 0.00000 1.00000
  La2 La 0.62376 0.12376 1.00000 1.00000
  La3 La 0.37624 0.87624 0.00000 1.00000
  La4 La 0.87624 0.62376 0.00000 1.00000
  Pr1 Pr 0.92113 0.42113 0.29110 1.00000
  Pr2 Pr 0.63003 0.13003 0.70890 1.00000
  Pr3 Pr 0.07887 0.57887 0.70890 1.00000
  Pr4 Pr 0.13003 0.07887 0.70890 1.00000
  Pr5 Pr 0.57887 0.63003 0.70890 1.00000
  Pr6 Pr 0.86997 0.92113 0.29110 1.00000
  Pr7 Pr 0.42113 0.36997 0.29110 1.00000
  Pr8 Pr 0.36997 0.86997 0.29110 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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