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NdVF7

Alexandria ALEX

Alex-ID: agm024129740 · Space group: P2_1 (#4)

Basic Information

Formula
NdVF7
Alex-ID
agm024129740
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
283.84
ų
Cell a
5.7367
Å
Cell b
6.0544
Å
Cell c
8.4041
Å
α angle
76.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdVF7
Nd
2.00 · 11.1%
V
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6891
eV/atom
Corrected total energy
-114.0640
eV
Raw total energy
-110.7000
eV

Electronic Structure

Indirect band gap
2.0020
eV
Direct band gap
2.0152
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

NdVF7

Computed at

2024-09-13 16:55:48.258971

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: agm024129740).

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 agm024129740
data_agm024129740
_cell_length_a     5.73670
_cell_length_b     6.05438
_cell_length_c     8.40405
_cell_angle_alpha  76.50999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.83779
_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 0.70076 0.34757 0.19852 1.00000
  Nd2 Nd 0.20076 0.65243 0.80148 1.00000
  V1 V 0.70807 0.18374 0.72429 1.00000
  V2 V 0.20807 0.81626 0.27571 1.00000
  F1 F 0.90592 0.54565 0.98345 1.00000
  F2 F 0.40592 0.45435 0.01655 1.00000
  F3 F 0.45213 0.03237 0.26606 1.00000
  F4 F 0.95213 0.96763 0.73394 1.00000
  F5 F 0.98435 0.05705 0.25295 1.00000
  F6 F 0.48435 0.94295 0.74705 1.00000
  F7 F 0.96638 0.59600 0.29455 1.00000
  F8 F 0.46638 0.40400 0.70545 1.00000
  F9 F 0.70197 0.21913 0.49973 1.00000
  F10 F 0.20197 0.78087 0.50027 1.00000
  F11 F 0.71754 0.14148 0.94582 1.00000
  F12 F 0.21754 0.85852 0.05418 1.00000
  F13 F 0.43925 0.58428 0.30268 1.00000
  F14 F 0.93925 0.41572 0.69732 1.00000
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