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Pa2Mn17C3

Alexandria ALEX

Alex-ID: agm005572912 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pa2Mn17C3
Alex-ID
agm005572912
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.61
ų
Cell a
6.4185
Å
Cell b
6.4185
Å
Cell c
6.4185
Å
α angle
83.45
°
β angle
83.45
°
γ angle
83.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Mn17C3
Pa
2.00 · 9.1%
Mn
17.00 · 77.3%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-204.9161
eV
Raw total energy
-204.9161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0957
Total magnetisation
2.5051
μB

Additional Information

Prototype ID

A2B3C17_1_spg166

Decomposition

Pa2Mn17C3

Computed at

2023-06-03 17:47:12.183244

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: agm005572912).

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 agm005572912
data_agm005572912
_cell_length_a     6.41846
_cell_length_b     6.41846
_cell_length_c     6.41846
_cell_angle_alpha  83.44973
_cell_angle_beta   83.44974
_cell_angle_gamma  83.44975
_cell_volume       259.60576
_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
  Pa1 Pa 0.34813 0.34813 0.34813 1.00000
  Pa2 Pa 0.65187 0.65187 0.65187 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.72622 0.27378 1.00000
  Mn5 Mn 0.72622 0.27378 0.00000 1.00000
  Mn6 Mn 0.27378 1.00000 0.72622 1.00000
  Mn7 Mn 0.27378 0.72622 1.00000 1.00000
  Mn8 Mn 0.72622 0.00000 0.27378 1.00000
  Mn9 Mn 1.00000 0.27378 0.72622 1.00000
  Mn10 Mn 0.14311 0.65414 0.65414 1.00000
  Mn11 Mn 0.65414 0.65414 0.14311 1.00000
  Mn12 Mn 0.65414 0.14311 0.65414 1.00000
  Mn13 Mn 0.85689 0.34586 0.34586 1.00000
  Mn14 Mn 0.34586 0.34586 0.85689 1.00000
  Mn15 Mn 0.34586 0.85689 0.34586 1.00000
  Mn16 Mn 0.09690 0.09690 0.09690 1.00000
  Mn17 Mn 0.90310 0.90310 0.90310 1.00000
  C1 C 0.00000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.50000 1.00000
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