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NdZrF7

Alexandria ALEX

Alex-ID: agm005266487 · Space group: P2_1 (#4)

Basic Information

Formula
NdZrF7
Alex-ID
agm005266487
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
310.90
ų
Cell a
5.9539
Å
Cell b
6.2845
Å
Cell c
8.5177
Å
α angle
77.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZrF7
Nd
2.00 · 11.1%
Zr
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-4.2398
eV/atom
Corrected total energy
-122.8452
eV
Raw total energy
-122.8452
eV

Electronic Structure

Indirect band gap
5.8823
eV
Direct band gap
5.8869
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1372
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

NdZrF7

Computed at

2023-05-07 14:13:06.614319

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: agm005266487).

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 agm005266487
data_agm005266487
_cell_length_a     5.95394
_cell_length_b     6.28451
_cell_length_c     8.51767
_cell_angle_alpha  77.28694
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.89679
_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 0.69928 0.34448 0.68884 1.00000
  Nd2 Nd 0.19928 0.65552 0.31116 1.00000
  Zr1 Zr 0.70677 0.18663 0.22485 1.00000
  Zr2 Zr 0.20677 0.81337 0.77515 1.00000
  F1 F 0.90124 0.54411 0.48071 1.00000
  F2 F 0.40124 0.45589 0.51929 1.00000
  F3 F 0.44370 0.05157 0.76555 1.00000
  F4 F 0.94370 0.94843 0.23445 1.00000
  F5 F 0.97197 0.05744 0.75480 1.00000
  F6 F 0.47197 0.94256 0.24520 1.00000
  F7 F 0.97135 0.57307 0.79071 1.00000
  F8 F 0.47135 0.42693 0.20929 1.00000
  F9 F 0.70051 0.23339 0.98038 1.00000
  F10 F 0.20051 0.76661 0.01962 1.00000
  F11 F 0.71232 0.14319 0.46885 1.00000
  F12 F 0.21232 0.85681 0.53115 1.00000
  F13 F 0.46922 0.59857 0.79203 1.00000
  F14 F 0.96922 0.40143 0.20797 1.00000
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