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La4MnTl

Alexandria ALEX

Alex-ID: agm005809363 · Space group: C2/c (#15)

Basic Information

Formula
La4MnTl
Alex-ID
agm005809363
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
365.93
ų
Cell a
6.3026
Å
Cell b
8.0472
Å
Cell c
8.0472
Å
α angle
109.52
°
β angle
100.25
°
γ angle
100.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4MnTl
La
8.00 · 66.7%
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.0715
eV/atom
Corrected total energy
-63.3493
eV
Raw total energy
-63.3493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
15.7230
Total magnetisation
0.9358
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

La3Tl La Mn

Computed at

2023-07-30 11:14:19.355923

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: agm005809363).

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 agm005809363
data_agm005809363
_cell_length_a     6.30262
_cell_length_b     8.04716
_cell_length_c     8.04716
_cell_angle_alpha  109.52489
_cell_angle_beta   100.24539
_cell_angle_gamma  100.24540
_cell_volume       365.93319
_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 0.88492 0.62189 0.80314 1.00000
  La2 La 0.04775 0.95560 0.26413 1.00000
  La3 La 0.61508 0.19686 0.37811 1.00000
  La4 La 0.45225 0.73587 0.04440 1.00000
  La5 La 0.54775 0.26413 0.95560 1.00000
  La6 La 0.38492 0.80314 0.62189 1.00000
  La7 La 0.95225 0.04440 0.73587 1.00000
  La8 La 0.11508 0.37811 0.19686 1.00000
  Mn1 Mn 0.25000 0.00493 0.99507 1.00000
  Mn2 Mn 0.75000 0.99507 0.00493 1.00000
  Tl1 Tl 0.75000 0.62177 0.37823 1.00000
  Tl2 Tl 0.25000 0.37823 0.62177 1.00000
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