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La4Pr(MnSi)10

Alexandria ALEX

Alex-ID: agm021197217 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4Pr(MnSi)10
Alex-ID
agm021197217
Elements
4
Sites
25
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
425.30
ų
Cell a
26.7193
Å
Cell b
26.7193
Å
Cell c
26.7193
Å
α angle
171.41
°
β angle
171.41
°
γ angle
12.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr(MnSi)10
La
4.00 · 16.0%
Pr
1.00 · 4.0%
Mn
10.00 · 40.0%
Si
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.5408
eV/atom
Corrected total energy
-183.9389
eV
Raw total energy
-183.9389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
17.6109
Total magnetisation
17.8304
μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

LaPr(MnSi)4 La(MnSi)2

Computed at

2025-03-22 13:16:06.629925

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: agm021197217).

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 agm021197217
data_agm021197217
_cell_length_a     26.71933
_cell_length_b     26.71933
_cell_length_c     26.71933
_cell_angle_alpha  171.41260
_cell_angle_beta   171.41260
_cell_angle_gamma  12.15584
_cell_volume       425.29806
_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 0.59957 0.59957 0.00000 1.00000
  La2 La 0.19986 0.19986 0.00000 1.00000
  La3 La 0.80014 0.80014 0.00000 1.00000
  La4 La 0.40043 0.40043 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.54950 0.04950 0.50000 1.00000
  Mn2 Mn 0.14973 0.64973 0.50000 1.00000
  Mn3 Mn 0.75000 0.25000 0.50000 1.00000
  Mn4 Mn 0.35027 0.85027 0.50000 1.00000
  Mn5 Mn 0.95050 0.45050 0.50000 1.00000
  Mn6 Mn 0.04950 0.54950 0.50000 1.00000
  Mn7 Mn 0.64973 0.14973 0.50000 1.00000
  Mn8 Mn 0.25000 0.75000 0.50000 1.00000
  Mn9 Mn 0.85027 0.35027 0.50000 1.00000
  Mn10 Mn 0.45050 0.95050 0.50000 1.00000
  Si1 Si 0.52493 0.52493 0.00000 1.00000
  Si2 Si 0.12534 0.12534 0.00000 1.00000
  Si3 Si 0.72560 0.72560 0.00000 1.00000
  Si4 Si 0.32587 0.32587 0.00000 1.00000
  Si5 Si 0.92605 0.92605 0.00000 1.00000
  Si6 Si 0.07395 0.07395 0.00000 1.00000
  Si7 Si 0.67413 0.67413 0.00000 1.00000
  Si8 Si 0.27440 0.27440 0.00000 1.00000
  Si9 Si 0.87466 0.87466 0.00000 1.00000
  Si10 Si 0.47507 0.47507 0.00000 1.00000
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