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Ca2LuF7

Alexandria ALEX

Alex-ID: agm002149084 · Space group: Cm (#8)

Basic Information

Formula
Ca2LuF7
Alex-ID
agm002149084
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.90
ų
Cell a
3.6026
Å
Cell b
4.0896
Å
Cell c
9.6753
Å
α angle
91.66
°
β angle
90.00
°
γ angle
63.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LuF7
Ca
2.00 · 20.0%
Lu
1.00 · 10.0%
F
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-4.2427
eV/atom
Corrected total energy
-60.8960
eV
Raw total energy
-60.8960
eV

Electronic Structure

Indirect band gap
6.6135
eV
Direct band gap
6.7374
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C7_22_spg156

Decomposition

LuF3 CaF2

Computed at

2018-06-06 02:26:50

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: agm002149084).

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 agm002149084
data_agm002149084
_cell_length_a     3.60257
_cell_length_b     4.08962
_cell_length_c     9.67530
_cell_angle_alpha  91.65997
_cell_angle_beta   90.00305
_cell_angle_gamma  63.85814
_cell_volume       127.89918
_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 0.71274 0.61161 0.68320 1.00000
  Ca2 Ca 0.37453 0.28806 0.34830 1.00000
  Lu1 Lu 0.94796 0.14086 0.00013 1.00000
  F1 F 0.37078 0.29548 0.58528 1.00000
  F2 F 0.34558 0.34542 0.87030 1.00000
  F3 F 0.03446 0.96797 0.76208 1.00000
  F4 F 0.01230 0.01252 0.23663 1.00000
  F5 F 0.68969 0.65763 0.42479 1.00000
  F6 F 0.64541 0.74575 0.98916 1.00000
  F7 F 0.33660 0.36366 0.11665 1.00000
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