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LaTbPr3Er

Alexandria ALEX

Alex-ID: agm021473044 · Space group: Cmcm (#63)

Basic Information

Formula
LaTbPr3Er
Alex-ID
agm021473044
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
415.21
ų
Cell a
9.7227
Å
Cell b
9.7227
Å
Cell c
11.8192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbPr3Er
La
2.00 · 16.7%
Tb
2.00 · 16.7%
Pr
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-56.9414
eV
Raw total energy
-56.9414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
14.5529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Tb2PrEr6 LaTb4Pr3 La3Pr5 Pr

Computed at

2025-01-04 12:04:15

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: agm021473044).

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 agm021473044
data_agm021473044
_cell_length_a     9.72272
_cell_length_b     9.72272
_cell_length_c     11.81915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.18391
_cell_volume       415.21327
_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 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.55754 0.44246 0.75000 1.00000
  Tb2 Tb 0.44246 0.55754 0.25000 1.00000
  Pr1 Pr 0.33226 0.66774 0.49609 1.00000
  Pr2 Pr 0.66774 0.33226 0.50391 1.00000
  Pr3 Pr 0.66774 0.33226 0.99609 1.00000
  Pr4 Pr 0.33226 0.66774 0.00391 1.00000
  Pr5 Pr 0.88769 0.11231 0.75000 1.00000
  Pr6 Pr 0.11231 0.88769 0.25000 1.00000
  Er1 Er 0.22101 0.77899 0.75000 1.00000
  Er2 Er 0.77899 0.22101 0.25000 1.00000
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