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La3Pr2DyTl6

Alexandria ALEX

Alex-ID: agm033444637 · Space group: Cmmm (#65)

Basic Information

Formula
La3Pr2DyTl6
Alex-ID
agm033444637
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
365.90
ų
Cell a
5.5782
Å
Cell b
7.8369
Å
Cell c
8.8439
Å
α angle
90.00
°
β angle
108.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2DyTl6
La
3.00 · 25.0%
Pr
2.00 · 16.7%
Dy
1.00 · 8.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.3995
eV/atom
Corrected total energy
-47.9453
eV
Raw total energy
-47.9453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.0816
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

LaPr3Tl4 La2Dy3Tl4 La3Tl5 LaTl

Computed at

2025-03-29 08:55:08

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: agm033444637).

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 agm033444637
data_agm033444637
_cell_length_a     5.57822
_cell_length_b     7.83689
_cell_length_c     8.84388
_cell_angle_alpha  90.00000
_cell_angle_beta   108.84064
_cell_angle_gamma  90.00000
_cell_volume       365.90307
_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 0.66414 0.50000 0.33440 1.00000
  La2 La 0.32489 0.50000 0.65385 1.00000
  La3 La 0.99448 0.50000 0.99431 1.00000
  Pr1 Pr 0.32947 0.00000 0.66192 1.00000
  Pr2 Pr 0.66002 0.00000 0.32626 1.00000
  Dy1 Dy 0.99453 0.00000 0.99420 1.00000
  Tl1 Tl 0.15670 0.23917 0.32020 1.00000
  Tl2 Tl 0.49429 0.75865 0.99406 1.00000
  Tl3 Tl 0.83281 0.76071 0.66818 1.00000
  Tl4 Tl 0.83281 0.23929 0.66818 1.00000
  Tl5 Tl 0.49429 0.24135 0.99406 1.00000
  Tl6 Tl 0.15670 0.76083 0.32020 1.00000
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