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Ac2La4TbPr

Alexandria ALEX

Alex-ID: agm004865571 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac2La4TbPr
Alex-ID
agm004865571
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
304.80
ų
Cell a
3.7999
Å
Cell b
6.4821
Å
Cell c
12.5833
Å
α angle
79.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La4TbPr
Ac
2.00 · 25.0%
La
4.00 · 50.0%
Tb
1.00 · 12.5%
Pr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-37.1220
eV
Raw total energy
-37.1220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
15.0973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

La2Pr La3Tb4Pr La5Pr Ac

Computed at

2022-07-16 18:17:30.132019

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: agm004865571).

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 agm004865571
data_agm004865571
_cell_length_a     3.79992
_cell_length_b     6.48214
_cell_length_c     12.58331
_cell_angle_alpha  79.54593
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99981
_cell_volume       304.80223
_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
  Ac1 Ac 0.00000 0.00000 1.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  La1 La 0.00000 0.74647 0.75410 1.00000
  La2 La 1.00000 0.25353 0.24590 1.00000
  La3 La 0.50000 0.74419 0.25072 1.00000
  La4 La 0.50000 0.25581 0.74928 1.00000
  Tb1 Tb 0.50000 0.50000 1.00000 1.00000
  Pr1 Pr 0.00000 0.49999 0.50000 1.00000
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