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ZrPa(MnS4)2

Alexandria ALEX

Alex-ID: agm004890741 · Space group: I-4m2 (#119)

Basic Information

Formula
ZrPa(MnS4)2
Alex-ID
agm004890741
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
275.19
ų
Cell a
7.1331
Å
Cell b
7.1331
Å
Cell c
7.1331
Å
α angle
105.60
°
β angle
105.60
°
γ angle
117.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPa(MnS4)2
Zr
1.00 · 8.3%
Pa
1.00 · 8.3%
Mn
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-1.3457
eV/atom
Corrected total energy
-85.5539
eV
Raw total energy
-80.2462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
3.5771
Total magnetisation
7.0051
μB

Additional Information

Prototype ID

ABC2D8_512_spg119

Decomposition

Mn5S8 Pa2S5 MnS2 ZrS2

Computed at

2023-01-06 10:30:33.186173

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: agm004890741).

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 agm004890741
data_agm004890741
_cell_length_a     7.13306
_cell_length_b     7.13306
_cell_length_c     7.13306
_cell_angle_alpha  105.60095
_cell_angle_beta   105.60095
_cell_angle_gamma  117.52455
_cell_volume       275.19326
_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
  Zr1 Zr 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  S1 S 0.35511 0.03924 0.31587 1.00000
  S2 S 0.30478 0.49358 0.18881 1.00000
  S3 S 0.30478 0.11597 0.81119 1.00000
  S4 S 0.72338 0.03924 0.68413 1.00000
  S5 S 0.88403 0.69522 0.18881 1.00000
  S6 S 0.96076 0.27662 0.31587 1.00000
  S7 S 0.96076 0.64489 0.68413 1.00000
  S8 S 0.50642 0.69522 0.81119 1.00000
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