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La4Tb2Mg

Alexandria ALEX

Alex-ID: agm005964591 · Space group: C2/c (#15)

Basic Information

Formula
La4Tb2Mg
Alex-ID
agm005964591
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
478.34
ų
Cell a
7.2791
Å
Cell b
7.2789
Å
Cell c
9.2364
Å
α angle
89.15
°
β angle
89.15
°
γ angle
102.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2Mg
La
8.00 · 57.1%
Tb
4.00 · 28.6%
Mg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
0.1337
eV/atom
Corrected total energy
-59.2658
eV
Raw total energy
-59.2658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
22.3165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2876_spg15

Decomposition

LaTb La5Tb LaMg

Computed at

2023-10-14 00:46:29

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: agm005964591).

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 agm005964591
data_agm005964591
_cell_length_a     7.27914
_cell_length_b     7.27887
_cell_length_c     9.23639
_cell_angle_alpha  89.15048
_cell_angle_beta   89.15322
_cell_angle_gamma  102.11707
_cell_volume       478.34405
_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 0.95519 0.63633 0.47180 1.00000
  La2 La 0.29481 0.11370 0.02822 1.00000
  La3 La 0.04532 0.17292 0.34190 1.00000
  La4 La 0.36371 0.04482 0.52822 1.00000
  La5 La 0.82702 0.95469 0.65807 1.00000
  La6 La 0.20469 0.57703 0.15807 1.00000
  La7 La 0.88633 0.70519 0.97180 1.00000
  La8 La 0.42292 0.79532 0.84191 1.00000
  Tb1 Tb 0.62500 0.87499 0.24999 1.00000
  Tb2 Tb 0.62501 0.37501 0.75003 1.00000
  Tb3 Tb 0.12499 0.37500 0.74999 1.00000
  Tb4 Tb 0.62501 0.37501 0.25002 1.00000
  Mg1 Mg 0.42266 0.57733 0.49999 1.00000
  Mg2 Mg 0.82732 0.17266 0.99999 1.00000
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