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LaPr5Tm12

Alexandria ALEX

Alex-ID: agm063671352 · Space group: C2/m (#12)

Basic Information

Formula
LaPr5Tm12
Alex-ID
agm063671352
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
576.06
ų
Cell a
6.2256
Å
Cell b
6.2256
Å
Cell c
17.2879
Å
α angle
86.57
°
β angle
93.43
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr5Tm12
La
1.00 · 5.6%
Pr
5.00 · 27.8%
Tm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-82.4879
eV
Raw total energy
-82.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
24.9596
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C12_34_spg2

Decomposition

PrTm2 LaTm2

Computed at

2025-03-12 00:55:19

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: agm063671352).

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 agm063671352
data_agm063671352
_cell_length_a     6.22562
_cell_length_b     6.22562
_cell_length_c     17.28788
_cell_angle_alpha  86.56510
_cell_angle_beta   93.43490
_cell_angle_gamma  59.99320
_cell_volume       576.05789
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16676 0.16676 0.50000 1.00000
  Pr3 Pr 0.83324 0.83324 0.50000 1.00000
  Pr4 Pr 0.66669 0.66669 0.00000 1.00000
  Pr5 Pr 0.33331 0.33331 0.00000 1.00000
  Tm1 Tm 0.11044 0.88956 0.33043 1.00000
  Tm2 Tm 0.88956 0.11044 0.66957 1.00000
  Tm3 Tm 0.39052 0.60948 0.16963 1.00000
  Tm4 Tm 0.60948 0.39052 0.83037 1.00000
  Tm5 Tm 0.05687 0.27675 0.16963 1.00000
  Tm6 Tm 0.27675 0.05687 0.83037 1.00000
  Tm7 Tm 0.72325 0.94313 0.16963 1.00000
  Tm8 Tm 0.94313 0.72325 0.83037 1.00000
  Tm9 Tm 0.22280 0.44393 0.66940 1.00000
  Tm10 Tm 0.55607 0.77720 0.66940 1.00000
  Tm11 Tm 0.44393 0.22280 0.33060 1.00000
  Tm12 Tm 0.77720 0.55607 0.33060 1.00000
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