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PmMn5C2

Alexandria ALEX

Alex-ID: agm003480652 · Space group: Immm (#71)

Basic Information

Formula
PmMn5C2
Alex-ID
agm003480652
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
92.02
ų
Cell a
3.2520
Å
Cell b
5.6570
Å
Cell c
5.6570
Å
α angle
70.91
°
β angle
73.30
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMn5C2
Pm
1.00 · 12.5%
Mn
5.00 · 62.5%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
0.0744
eV/atom
Corrected total energy
-68.4509
eV
Raw total energy
-68.4508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.5345
Total magnetisation
6.7798
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Pm(MnC)2 Mn

Computed at

2022-02-20 09:42:34.343694

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: agm003480652).

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 agm003480652
data_agm003480652
_cell_length_a     3.25202
_cell_length_b     5.65696
_cell_length_c     5.65696
_cell_angle_alpha  70.91356
_cell_angle_beta   73.29552
_cell_angle_gamma  73.29552
_cell_volume       92.02096
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.66303 0.51961 0.15432 1.00000
  Mn3 Mn 0.33697 0.48039 0.84568 1.00000
  Mn4 Mn 0.33697 0.84568 0.48039 1.00000
  Mn5 Mn 0.66303 0.15432 0.51961 1.00000
  C1 C 0.75690 0.74310 0.74310 1.00000
  C2 C 0.24310 0.25690 0.25690 1.00000
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