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LaMn2AsN

Alexandria ALEX

Alex-ID: agm019026035 · Space group: Cmcm (#63)

Basic Information

Formula
LaMn2AsN
Alex-ID
agm019026035
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
154.33
ų
Cell a
5.9393
Å
Cell b
5.9393
Å
Cell c
7.2839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMn2AsN
La
2.00 · 20.0%
Mn
4.00 · 40.0%
As
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.8203
eV/atom
Corrected total energy
-79.9397
eV
Raw total energy
-79.9397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
6.5550
Total magnetisation
9.5049
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

Mn2N LaAs

Computed at

2024-09-30 17:30:26.873033

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: agm019026035).

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 agm019026035
data_agm019026035
_cell_length_a     5.93932
_cell_length_b     5.93932
_cell_length_c     7.28394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.08468
_cell_volume       154.32982
_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 0.53548 0.46452 0.25000 1.00000
  La2 La 0.46452 0.53548 0.75000 1.00000
  Mn1 Mn 0.83270 0.16730 0.44703 1.00000
  Mn2 Mn 0.16730 0.83270 0.55297 1.00000
  Mn3 Mn 0.83270 0.16730 0.05297 1.00000
  Mn4 Mn 0.16730 0.83270 0.94703 1.00000
  As1 As 0.26418 0.73582 0.25000 1.00000
  As2 As 0.73582 0.26418 0.75000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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