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Li2MnAs2Ru

Alexandria ALEX

Alex-ID: agm049547342 · Space group: Ibam (#72)

Basic Information

Formula
Li2MnAs2Ru
Alex-ID
agm049547342
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
191.73
ų
Cell a
7.4266
Å
Cell b
7.4266
Å
Cell c
5.4277
Å
α angle
68.63
°
β angle
111.37
°
γ angle
135.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnAs2Ru
Li
4.00 · 33.3%
Mn
2.00 · 16.7%
As
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.4650
eV/atom
Corrected total energy
-68.7237
eV
Raw total energy
-68.7236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
6.2993
Total magnetisation
4.6667
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

LiMnAs LiAsRu

Computed at

2024-12-03 09:38:23

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: agm049547342).

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 agm049547342
data_agm049547342
_cell_length_a     7.42664
_cell_length_b     7.42664
_cell_length_c     5.42775
_cell_angle_alpha  68.62755
_cell_angle_beta   111.37245
_cell_angle_gamma  135.84591
_cell_volume       191.73367
_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
  Li1 Li 0.83137 0.16863 0.58525 1.00000
  Li2 Li 0.16863 0.83137 0.41475 1.00000
  Li3 Li 0.66855 0.33145 0.92148 1.00000
  Li4 Li 0.33145 0.66855 0.07852 1.00000
  Mn1 Mn 0.24997 0.24997 0.50000 1.00000
  Mn2 Mn 0.75003 0.75003 0.50000 1.00000
  As1 As 0.87932 0.12068 0.12853 1.00000
  As2 As 0.37936 0.62064 0.63069 1.00000
  As3 As 0.62064 0.37936 0.36931 1.00000
  As4 As 0.12068 0.87932 0.87147 1.00000
  Ru1 Ru 0.24999 0.24999 0.00000 1.00000
  Ru2 Ru 0.75001 0.75001 0.00000 1.00000
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