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PmThMnN3

Alexandria ALEX

Alex-ID: agm019413064 · Space group: C2/m (#12)

Basic Information

Formula
PmThMnN3
Alex-ID
agm019413064
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.03
ų
Cell a
6.8417
Å
Cell b
6.8417
Å
Cell c
7.0549
Å
α angle
74.93
°
β angle
74.93
°
γ angle
32.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmThMnN3
Pm
2.00 · 16.7%
Th
2.00 · 16.7%
Mn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4647
eV/atom
Corrected total energy
-107.9760
eV
Raw total energy
-107.9760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0836
eV
DOS at Fermi level
1.5935
Total magnetisation
6.0371
μB

Additional Information

Prototype ID

ABCD3_402_spg12

Decomposition

PmThMnN3

Computed at

2024-11-10 12:12:12.761118

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: agm019413064).

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 agm019413064
data_agm019413064
_cell_length_a     6.84174
_cell_length_b     6.84174
_cell_length_c     7.05493
_cell_angle_alpha  74.93154
_cell_angle_beta   74.93154
_cell_angle_gamma  32.76284
_cell_volume       172.02574
_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 0.64309 0.64309 0.42945 1.00000
  Pm2 Pm 0.35691 0.35691 0.57055 1.00000
  Th1 Th 0.35431 0.35431 0.07589 1.00000
  Th2 Th 0.64569 0.64569 0.92411 1.00000
  Mn1 Mn 0.00018 0.00018 0.74614 1.00000
  Mn2 Mn 0.99982 0.99982 0.25386 1.00000
  N1 N 0.15976 0.15976 0.67866 1.00000
  N2 N 0.16341 0.16341 0.16149 1.00000
  N3 N 0.49766 0.49766 0.75602 1.00000
  N4 N 0.83659 0.83659 0.83851 1.00000
  N5 N 0.50234 0.50234 0.24398 1.00000
  N6 N 0.84024 0.84024 0.32134 1.00000
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