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NdMnF7

Alexandria ALEX

Alex-ID: agm024189038 · Space group: P2_1 (#4)

Basic Information

Formula
NdMnF7
Alex-ID
agm024189038
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
268.75
ų
Cell a
5.5467
Å
Cell b
6.0544
Å
Cell c
8.1704
Å
α angle
78.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMnF7
Nd
2.00 · 11.1%
Mn
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3766
eV/atom
Corrected total energy
-108.5501
eV
Raw total energy
-105.1884
eV

Electronic Structure

Indirect band gap
2.4164
eV
Direct band gap
2.4164
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9009
μB

Additional Information

Prototype ID

ABC7_80_spg2

Decomposition

NdMnF7

Computed at

2024-11-11 03:13:27.641900

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: agm024189038).

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 agm024189038
data_agm024189038
_cell_length_a     5.54672
_cell_length_b     6.05440
_cell_length_c     8.17036
_cell_angle_alpha  78.37547
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.75014
_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
  Nd1 Nd 0.70117 0.33387 0.68885 1.00000
  Nd2 Nd 0.20117 0.66613 0.31115 1.00000
  Mn1 Mn 0.71392 0.19526 0.22039 1.00000
  Mn2 Mn 0.21392 0.80474 0.77961 1.00000
  F1 F 0.85964 0.57848 0.46840 1.00000
  F2 F 0.35964 0.42152 0.53160 1.00000
  F3 F 0.42353 0.03921 0.78107 1.00000
  F4 F 0.92353 0.96079 0.21893 1.00000
  F5 F 0.95946 0.00674 0.76272 1.00000
  F6 F 0.45946 0.99326 0.23728 1.00000
  F7 F 0.00893 0.56333 0.78759 1.00000
  F8 F 0.50893 0.43667 0.21241 1.00000
  F9 F 0.70128 0.24003 0.99120 1.00000
  F10 F 0.20128 0.75997 0.00880 1.00000
  F11 F 0.73160 0.14222 0.45039 1.00000
  F12 F 0.23160 0.85778 0.54961 1.00000
  F13 F 0.47680 0.61456 0.79539 1.00000
  F14 F 0.97680 0.38544 0.20461 1.00000
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