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NdH2F3

Alexandria ALEX

Alex-ID: agm071933713 · Space group: P2/m (#10)

Basic Information

Formula
NdH2F3
Alex-ID
agm071933713
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
100.55
ų
Cell a
3.7724
Å
Cell b
4.5795
Å
Cell c
6.0373
Å
α angle
105.40
°
β angle
90.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH2F3
Nd
1.00 · 16.7%
H
2.00 · 33.3%
F
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-2.8884
eV/atom
Corrected total energy
-32.8439
eV
Raw total energy
-32.8439
eV

Electronic Structure

Indirect band gap
7.1344
eV
Direct band gap
7.1344
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0071
μB

Additional Information

Prototype ID

AB2C3_5274_spg1

Decomposition

H2 NdF3

Computed at

2025-04-13 19:16:38

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: agm071933713).

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 agm071933713
data_agm071933713
_cell_length_a     3.77238
_cell_length_b     4.57947
_cell_length_c     6.03734
_cell_angle_alpha  105.40434
_cell_angle_beta   90.02176
_cell_angle_gamma  90.00880
_cell_volume       100.55133
_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 0.91657 0.25075 0.49945 1.00000
  H1 H 0.81729 0.74757 0.00071 1.00000
  H2 H 0.01711 0.74887 0.00083 1.00000
  F1 F 0.91599 0.75106 0.50034 1.00000
  F2 F 0.41638 0.17703 0.26779 1.00000
  F3 F 0.41666 0.32473 0.73088 1.00000
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