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La2Pr7NdTl2

Alexandria ALEX

Alex-ID: agm004593685 · Space group: Cmmm (#65)

Basic Information

Formula
La2Pr7NdTl2
Alex-ID
agm004593685
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
420.43
ų
Cell a
6.2702
Å
Cell b
6.2702
Å
Cell c
15.4605
Å
α angle
56.42
°
β angle
56.42
°
γ angle
68.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr7NdTl2
La
2.00 · 16.7%
Pr
7.00 · 58.3%
Nd
1.00 · 8.3%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.0367
eV/atom
Corrected total energy
-53.2873
eV
Raw total energy
-53.2873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
21.6048
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D7_180_spg65

Decomposition

PrNd2 Pr5Tl3 La5Tl3 Pr

Computed at

2022-06-25 13:51:42.256321

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: agm004593685).

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 agm004593685
data_agm004593685
_cell_length_a     6.27016
_cell_length_b     6.27016
_cell_length_c     15.46050
_cell_angle_alpha  56.42134
_cell_angle_beta   56.42133
_cell_angle_gamma  68.66997
_cell_volume       420.42666
_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 0.85131 0.85131 0.64868 1.00000
  La2 La 0.14869 0.14869 0.35132 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.31194 0.31194 0.49998 1.00000
  Pr3 Pr 0.68806 0.68806 0.50002 1.00000
  Pr4 Pr 0.83106 0.33108 0.16892 1.00000
  Pr5 Pr 0.33108 0.83106 0.16892 1.00000
  Pr6 Pr 0.66892 0.16894 0.83108 1.00000
  Pr7 Pr 0.16894 0.66892 0.83108 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.72343 0.72343 0.27661 1.00000
  Tl2 Tl 0.27657 0.27657 0.72339 1.00000
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