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Nd2YF9

Alexandria ALEX

Alex-ID: agm101264341 · Space group: P-31m (#162)

Basic Information

Formula
Nd2YF9
Alex-ID
agm101264341
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
196.53
ų
Cell a
4.5271
Å
Cell b
7.0755
Å
Cell c
7.0814
Å
α angle
119.96
°
β angle
89.96
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2YF9
Nd
2.00 · 16.7%
Y
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-4.4031
eV/atom
Corrected total energy
-81.6296
eV
Raw total energy
-81.6296
eV

Electronic Structure

Indirect band gap
7.4365
eV
Direct band gap
7.4460
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0825
μB

Additional Information

Prototype ID

AB2C9_487_spg147

Decomposition

YF3 NdF3

Computed at

2025-05-19 15:20:51

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: agm101264341).

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 agm101264341
data_agm101264341
_cell_length_a     4.52715
_cell_length_b     7.07549
_cell_length_c     7.08140
_cell_angle_alpha  119.95659
_cell_angle_beta   89.95805
_cell_angle_gamma  90.12818
_cell_volume       196.52591
_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 0.00009 0.16671 0.83330 1.00000
  Nd2 Nd 0.99991 0.83329 0.16670 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  F1 F 0.50011 0.16820 0.83315 1.00000
  F2 F 0.10375 0.50030 0.82690 1.00000
  F3 F 0.89563 0.17276 0.49955 1.00000
  F4 F 0.50000 0.50000 0.50000 1.00000
  F5 F 0.49989 0.83180 0.16685 1.00000
  F6 F 0.10580 0.17283 0.17268 1.00000
  F7 F 0.89625 0.49970 0.17310 1.00000
  F8 F 0.89420 0.82717 0.82732 1.00000
  F9 F 0.10437 0.82724 0.50045 1.00000
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