Navigation

HEAS Data Platform · Materials Science Database

La5(ThMn)2

Alexandria ALEX

Alex-ID: agm009979232 · Space group: P-1 (#2)

Basic Information

Formula
La5(ThMn)2
Alex-ID
agm009979232
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
271.32
ų
Cell a
5.7140
Å
Cell b
6.3524
Å
Cell c
8.1651
Å
α angle
101.14
°
β angle
95.77
°
γ angle
108.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(ThMn)2
La
5.00 · 55.6%
Th
2.00 · 22.2%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
0.1662
eV/atom
Corrected total energy
-56.3257
eV
Raw total energy
-56.3257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
14.0847
Total magnetisation
3.7275
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

La LaTh4 Mn

Computed at

2024-03-06 22:14:28.698493

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: agm009979232).

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 agm009979232
data_agm009979232
_cell_length_a     5.71402
_cell_length_b     6.35244
_cell_length_c     8.16510
_cell_angle_alpha  101.14400
_cell_angle_beta   95.77422
_cell_angle_gamma  108.63012
_cell_volume       271.31744
_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 0.20543 0.40434 0.40073 1.00000
  La2 La 0.72407 0.44120 0.10037 1.00000
  La3 La 0.27593 0.55880 0.89963 1.00000
  La4 La 0.79457 0.59566 0.59927 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.59164 0.95312 0.30957 1.00000
  Th2 Th 0.40836 0.04688 0.69043 1.00000
  Mn1 Mn 0.07446 0.88767 0.37168 1.00000
  Mn2 Mn 0.92554 0.11233 0.62832 1.00000
Get direct link