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La3Ce7Mn4

Alexandria ALEX

Alex-ID: agm010064178 · Space group: P-1 (#2)

Basic Information

Formula
La3Ce7Mn4
Alex-ID
agm010064178
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
345.35
ų
Cell a
5.4844
Å
Cell b
7.8127
Å
Cell c
8.9253
Å
α angle
83.61
°
β angle
73.89
°
γ angle
70.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce7Mn4
La
3.00 · 21.4%
Ce
7.00 · 50.0%
Mn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
0.1164
eV/atom
Corrected total energy
-91.3687
eV
Raw total energy
-91.3687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_18_spg12

Decomposition

La Ce Mn

Computed at

2024-03-31 04:00:19

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: agm010064178).

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 agm010064178
data_agm010064178
_cell_length_a     5.48441
_cell_length_b     7.81268
_cell_length_c     8.92529
_cell_angle_alpha  83.61143
_cell_angle_beta   73.89470
_cell_angle_gamma  70.06751
_cell_volume       345.35158
_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 0.64712 0.87246 0.80619 1.00000
  La2 La 0.35288 0.12754 0.19381 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.72793 0.12927 0.43136 1.00000
  Ce2 Ce 0.52819 0.66378 0.24544 1.00000
  Ce3 Ce 0.14272 0.62583 0.08812 1.00000
  Ce4 Ce 0.27207 0.87073 0.56864 1.00000
  Ce5 Ce 0.85728 0.37417 0.91188 1.00000
  Ce6 Ce 0.00000 0.00000 0.00000 1.00000
  Ce7 Ce 0.47181 0.33622 0.75456 1.00000
  Mn1 Mn 0.24984 0.61751 0.82658 1.00000
  Mn2 Mn 0.75016 0.38249 0.17342 1.00000
  Mn3 Mn 0.10275 0.14358 0.64874 1.00000
  Mn4 Mn 0.89725 0.85642 0.35126 1.00000
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