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PuMnF4

Alexandria ALEX

Alex-ID: agm003751012 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PuMnF4
Alex-ID
agm003751012
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
178.07
ų
Cell a
3.9889
Å
Cell b
5.6385
Å
Cell c
8.1648
Å
α angle
90.00
°
β angle
104.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnF4
Pu
2.00 · 16.7%
Mn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.7489
eV/atom
Formation energy
-2.6356
eV/atom
Corrected total energy
-89.9947
eV
Raw total energy
-86.6330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
21.2251
Total magnetisation
-13.9849
μB

Additional Information

Prototype ID

ABC4_1137_spg36

Decomposition

MnF2 Mn PuF3

Computed at

2022-04-18 13:45:36.397291

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: agm003751012).

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 agm003751012
data_agm003751012
_cell_length_a     3.98886
_cell_length_b     5.63851
_cell_length_c     8.16480
_cell_angle_alpha  90.00000
_cell_angle_beta   104.13879
_cell_angle_gamma  90.00000
_cell_volume       178.07347
_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
  Pu1 Pu 0.82804 0.84675 0.65607 1.00000
  Pu2 Pu 0.17196 0.34675 0.34393 1.00000
  Mn1 Mn 0.57010 0.83986 0.14021 1.00000
  Mn2 Mn 0.42990 0.33986 0.85979 1.00000
  F1 F 0.90551 0.25910 0.81103 1.00000
  F2 F 0.09449 0.75910 0.18897 1.00000
  F3 F 0.44111 0.84719 0.88221 1.00000
  F4 F 0.55889 0.34719 0.11779 1.00000
  F5 F 0.70515 0.58025 0.41031 1.00000
  F6 F 0.29485 0.08025 0.58969 1.00000
  F7 F 0.68763 0.06025 0.37526 1.00000
  F8 F 0.31237 0.56025 0.62474 1.00000
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