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Ca3Nd5F

Alexandria ALEX

Alex-ID: agm072280944 · Space group: P1 (#1)

Basic Information

Formula
Ca3Nd5F
Alex-ID
agm072280944
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
311.04
ų
Cell a
6.6227
Å
Cell b
7.1994
Å
Cell c
7.2029
Å
α angle
64.91
°
β angle
90.12
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Nd5F
Ca
3.00 · 33.3%
Nd
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
-0.5587
eV/atom
Corrected total energy
-36.3173
eV
Raw total energy
-36.3173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
10.1088
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C5_1106_spg38

Decomposition

Ca Nd CaF2

Computed at

2024-09-24 07:36:35.192692

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: agm072280944).

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 agm072280944
data_agm072280944
_cell_length_a     6.62274
_cell_length_b     7.19941
_cell_length_c     7.20293
_cell_angle_alpha  64.91307
_cell_angle_beta   90.12382
_cell_angle_gamma  90.18597
_cell_volume       311.03510
_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
  Ca1 Ca 0.42424 0.31260 0.05484 1.00000
  Ca2 Ca 0.59961 0.31516 0.54919 1.00000
  Ca3 Ca 0.58086 0.81242 0.04679 1.00000
  Nd1 Nd 0.41402 0.81477 0.54969 1.00000
  Nd2 Nd 0.09586 0.55918 0.30835 1.00000
  Nd3 Nd 0.94326 0.56435 0.78107 1.00000
  Nd4 Nd 0.10210 0.07431 0.79373 1.00000
  Nd5 Nd 0.93443 0.04965 0.31647 1.00000
  F1 F 0.91009 0.86029 0.09022 1.00000
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