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Pa3Mn7Cu2

Alexandria ALEX

Alex-ID: agm005616618 · Space group: R-3m (#166)

Basic Information

Formula
Pa3Mn7Cu2
Alex-ID
agm005616618
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.73
ų
Cell a
5.0426
Å
Cell b
5.0426
Å
Cell c
8.7512
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Mn7Cu2
Pa
3.00 · 25.0%
Mn
7.00 · 58.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-100.8065
eV
Raw total energy
-100.8065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
15.2495
Total magnetisation
10.9252
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PaMn2 Cu Mn

Computed at

2023-06-13 11:46:41.647395

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: agm005616618).

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 agm005616618
data_agm005616618
_cell_length_a     5.04256
_cell_length_b     5.04256
_cell_length_c     8.75125
_cell_angle_alpha  73.25550
_cell_angle_beta   73.25550
_cell_angle_gamma  59.99999
_cell_volume       181.73264
_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 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.86089 0.86089 0.41733 1.00000
  Pa3 Pa 0.13911 0.13911 0.58267 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.91913 0.41393 0.25302 1.00000
  Mn3 Mn 0.41393 0.91913 0.25302 1.00000
  Mn4 Mn 0.41393 0.41393 0.25302 1.00000
  Mn5 Mn 0.08087 0.58607 0.74698 1.00000
  Mn6 Mn 0.58607 0.58607 0.74698 1.00000
  Mn7 Mn 0.58607 0.08087 0.74698 1.00000
  Cu1 Cu 0.66606 0.66606 0.00181 1.00000
  Cu2 Cu 0.33394 0.33394 0.99819 1.00000
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