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Ca4PrF12

Alexandria ALEX

Alex-ID: agm077101646 · Space group: P1 (#1)

Basic Information

Formula
Ca4PrF12
Alex-ID
agm077101646
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.51
ų
Cell a
6.1545
Å
Cell b
7.1592
Å
Cell c
7.1809
Å
α angle
96.92
°
β angle
115.16
°
γ angle
115.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PrF12
Ca
4.00 · 23.5%
Pr
1.00 · 5.9%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-3.9984
eV/atom
Corrected total energy
-97.8109
eV
Raw total energy
-97.8109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
15.6726
Total magnetisation
1.2163
μB

Additional Information

Prototype ID

AB4C12_332_spg1

Decomposition

CaF4 PrF3 CaF2

Computed at

2025-03-03 05:05:25

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: agm077101646).

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 agm077101646
data_agm077101646
_cell_length_a     6.15451
_cell_length_b     7.15923
_cell_length_c     7.18088
_cell_angle_alpha  96.91907
_cell_angle_beta   115.16151
_cell_angle_gamma  115.33238
_cell_volume       240.50969
_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 0.81135 0.99896 0.50780 1.00000
  Ca2 Ca 0.57066 0.42007 0.59702 1.00000
  Ca3 Ca 0.95370 0.47960 0.30855 1.00000
  Ca4 Ca 0.31056 0.51691 0.99336 1.00000
  Pr1 Pr 0.06611 0.93927 0.07789 1.00000
  F1 F 0.94805 0.78918 0.70684 1.00000
  F2 F 0.48540 0.31455 0.21319 1.00000
  F3 F 0.31471 0.25164 0.75700 1.00000
  F4 F 0.55525 0.68026 0.82315 1.00000
  F5 F 0.93099 0.14692 0.87608 1.00000
  F6 F 0.83719 0.74840 0.26484 1.00000
  F7 F 0.05103 0.19944 0.32099 1.00000
  F8 F 0.93034 0.54188 0.98794 1.00000
  F9 F 0.42529 0.04418 0.45890 1.00000
  F10 F 0.45437 0.89683 0.12694 1.00000
  F11 F 0.95215 0.40057 0.60771 1.00000
  F12 F 0.40168 0.62883 0.37268 1.00000
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