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NaU2MnF11

Alexandria ALEX

Alex-ID: agm021574415 · Space group: C2/m (#12)

Basic Information

Formula
NaU2MnF11
Alex-ID
agm021574415
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.91
ų
Cell a
5.9997
Å
Cell b
5.9997
Å
Cell c
8.4721
Å
α angle
68.47
°
β angle
111.53
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaU2MnF11
Na
1.00 · 6.7%
U
2.00 · 13.3%
Mn
1.00 · 6.7%
F
11.00 · 73.3%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
-3.4781
eV/atom
Corrected total energy
-100.8618
eV
Raw total energy
-99.1809
eV

Electronic Structure

Indirect band gap
0.3757
eV
Direct band gap
0.3994
eV
DOS at Fermi level
1.7360
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D11_1_spg8

Decomposition

Na2UF6 UMnF6 Na3U4F19

Computed at

2025-03-11 04:30:04

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: agm021574415).

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 agm021574415
data_agm021574415
_cell_length_a     5.99968
_cell_length_b     5.99968
_cell_length_c     8.47208
_cell_angle_alpha  68.46896
_cell_angle_beta   111.53104
_cell_angle_gamma  107.57688
_cell_volume       258.90773
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  U1 U 0.49665 0.50335 0.26415 1.00000
  U2 U 0.50335 0.49665 0.73585 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.79473 0.81317 0.18342 1.00000
  F2 F 0.81317 0.79473 0.81658 1.00000
  F3 F 0.20527 0.18683 0.81658 1.00000
  F4 F 0.18683 0.20527 0.18342 1.00000
  F5 F 0.50000 0.50000 0.00000 1.00000
  F6 F 0.32077 0.32077 0.50000 1.00000
  F7 F 0.67923 0.67923 0.50000 1.00000
  F8 F 0.75468 0.24532 0.86212 1.00000
  F9 F 0.24532 0.75468 0.13788 1.00000
  F10 F 0.74097 0.25903 0.39106 1.00000
  F11 F 0.25903 0.74097 0.60894 1.00000
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