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PmMn2AsN

Alexandria ALEX

Alex-ID: agm040803891 · Space group: Cmcm (#63)

Basic Information

Formula
PmMn2AsN
Alex-ID
agm040803891
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
142.89
ų
Cell a
5.6807
Å
Cell b
5.6807
Å
Cell c
7.0998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMn2AsN
Pm
2.00 · 20.0%
Mn
4.00 · 40.0%
As
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.8288
eV/atom
Corrected total energy
-79.6715
eV
Raw total energy
-79.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.4943
Total magnetisation
4.0806
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Mn2N PmAs

Computed at

2024-09-05 02:41:00.693055

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: agm040803891).

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 agm040803891
data_agm040803891
_cell_length_a     5.68065
_cell_length_b     5.68065
_cell_length_c     7.09982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.41649
_cell_volume       142.88554
_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
  Pm1 Pm 0.54342 0.45658 0.25000 1.00000
  Pm2 Pm 0.45658 0.54342 0.75000 1.00000
  Mn1 Mn 0.83508 0.16492 0.44535 1.00000
  Mn2 Mn 0.16492 0.83508 0.55465 1.00000
  Mn3 Mn 0.83508 0.16492 0.05465 1.00000
  Mn4 Mn 0.16492 0.83508 0.94535 1.00000
  As1 As 0.26773 0.73227 0.25000 1.00000
  As2 As 0.73227 0.26773 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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