Navigation

HEAS Data Platform · Materials Science Database

LaPr2ErTl2

Alexandria ALEX

Alex-ID: agm004740367 · Space group: Pmc2_1 (#26)

Basic Information

Formula
LaPr2ErTl2
Alex-ID
agm004740367
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
380.58
ų
Cell a
5.2547
Å
Cell b
7.0206
Å
Cell c
10.3164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2ErTl2
La
2.00 · 16.7%
Pr
4.00 · 33.3%
Er
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.2682
eV/atom
Corrected total energy
-50.8004
eV
Raw total energy
-50.8004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
14.1916
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Pr2Er3Tl4 Pr5Tl3 PrEr8 La4ErTl3

Computed at

2022-07-12 01:11:23.815536

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: agm004740367).

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 agm004740367
data_agm004740367
_cell_length_a     5.25468
_cell_length_b     7.02058
_cell_length_c     10.31643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.58242
_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 0.95872 0.45434 1.00000
  La2 La 0.00000 0.45872 0.54566 1.00000
  Pr1 Pr 0.50000 0.05636 0.04844 1.00000
  Pr2 Pr 0.00000 0.33373 0.18176 1.00000
  Pr3 Pr 0.50000 0.55636 0.95156 1.00000
  Pr4 Pr 0.00000 0.83373 0.81824 1.00000
  Er1 Er 0.50000 0.17481 0.69169 1.00000
  Er2 Er 0.50000 0.67481 0.30831 1.00000
  Tl1 Tl 0.00000 0.29606 0.85660 1.00000
  Tl2 Tl 0.50000 0.22592 0.37400 1.00000
  Tl3 Tl 0.00000 0.79606 0.14340 1.00000
  Tl4 Tl 0.50000 0.72592 0.62600 1.00000
Get direct link