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Pa2Mn2Zn

Alexandria ALEX

Alex-ID: agm015102425 · Space group: P-1 (#2)

Basic Information

Formula
Pa2Mn2Zn
Alex-ID
agm015102425
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.50
ų
Cell a
4.2967
Å
Cell b
4.7652
Å
Cell c
5.5204
Å
α angle
63.67
°
β angle
65.26
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Mn2Zn
Pa
2.00 · 40.0%
Mn
2.00 · 40.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.1019
eV/atom
Corrected total energy
-39.1245
eV
Raw total energy
-39.1245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0621
eV
DOS at Fermi level
6.4808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_566_spg12

Decomposition

PaMn PaMnZn

Computed at

2025-04-13 23:30:45

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: agm015102425).

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 agm015102425
data_agm015102425
_cell_length_a     4.29669
_cell_length_b     4.76524
_cell_length_c     5.52037
_cell_angle_alpha  63.67191
_cell_angle_beta   65.26238
_cell_angle_gamma  70.59621
_cell_volume       90.50259
_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 0.23386 0.27921 0.30870 1.00000
  Pa2 Pa 0.76614 0.72079 0.69130 1.00000
  Mn1 Mn 0.41675 0.77257 0.27289 1.00000
  Mn2 Mn 0.58325 0.22743 0.72711 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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