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Pa2Mn3Tc

Alexandria ALEX

Alex-ID: agm040198705 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pa2Mn3Tc
Alex-ID
agm040198705
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
191.45
ų
Cell a
4.8923
Å
Cell b
4.8923
Å
Cell c
9.2363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Mn3Tc
Pa
4.00 · 33.3%
Mn
6.00 · 50.0%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-115.1764
eV
Raw total energy
-115.1764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.1042
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

AB2C3_1703_spg63

Decomposition

PaMn2 Mn PaTc

Computed at

2025-04-15 06:54:43

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: agm040198705).

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 agm040198705
data_agm040198705
_cell_length_a     4.89230
_cell_length_b     4.89230
_cell_length_c     9.23630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.44947
_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 0.66667 0.33333 0.43417 1.00000
  Pa2 Pa 0.33333 0.66667 0.56583 1.00000
  Pa3 Pa 0.33333 0.66667 0.93417 1.00000
  Pa4 Pa 0.66667 0.33333 0.06583 1.00000
  Mn1 Mn 0.17235 0.34471 0.25000 1.00000
  Mn2 Mn 0.34471 0.17235 0.75000 1.00000
  Mn3 Mn 0.82765 0.65529 0.75000 1.00000
  Mn4 Mn 0.17235 0.82765 0.25000 1.00000
  Mn5 Mn 0.82765 0.17235 0.75000 1.00000
  Mn6 Mn 0.65529 0.82765 0.25000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
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