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LaPm5Tl2In

Alexandria ALEX

Alex-ID: agm005176911 · Space group: I4/mcm (#140)

Basic Information

Formula
LaPm5Tl2In
Alex-ID
agm005176911
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
599.00
ų
Cell a
8.0150
Å
Cell b
8.0150
Å
Cell c
10.9116
Å
α angle
111.55
°
β angle
111.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm5Tl2In
La
2.00 · 11.1%
Pm
10.00 · 55.6%
Tl
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-0.1367
eV/atom
Corrected total energy
-74.8259
eV
Raw total energy
-74.8259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.8034
Total magnetisation
0.0191
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm12TlIn3 LaPm5In2 La5Tl3 La2Pm3Tl4

Computed at

2023-01-07 23:07:05.323929

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: agm005176911).

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 agm005176911
data_agm005176911
_cell_length_a     8.01503
_cell_length_b     8.01503
_cell_length_c     10.91159
_cell_angle_alpha  111.54744
_cell_angle_beta   111.54744
_cell_angle_gamma  90.00000
_cell_volume       598.99988
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.93666 0.43666 0.25143 1.00000
  Pm2 Pm 0.68523 0.18523 0.74857 1.00000
  Pm3 Pm 0.06334 0.56334 0.74857 1.00000
  Pm4 Pm 0.18523 0.06334 0.74857 1.00000
  Pm5 Pm 0.56334 0.68523 0.74857 1.00000
  Pm6 Pm 0.81477 0.93666 0.25143 1.00000
  Pm7 Pm 0.43666 0.31477 0.25143 1.00000
  Pm8 Pm 0.31477 0.81477 0.25143 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.12469 0.37531 0.00000 1.00000
  Tl2 Tl 0.62469 0.12469 0.00000 1.00000
  Tl3 Tl 0.37531 0.87531 1.00000 1.00000
  Tl4 Tl 0.87531 0.62469 0.00000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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