KCa3LaP3O12F
Alexandria ALEXAlex-ID: agm010367679 · Space group: P1 (#1)
Basic Information
Formula
KCa3LaP3O12F
Alex-ID
agm010367679
Elements
6
Sites
84
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,144.82
ų
Cell a
9.6172
Å
Cell b
9.6207
Å
Cell c
14.2673
Å
α angle
90.52
°
β angle
89.95
°
γ angle
119.86
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KCa3LaP3O12F
K
4.00 · 4.8%
Ca
12.00 · 14.3%
La
4.00 · 4.8%
P
12.00 · 14.3%
O
48.00 · 57.1%
F
4.00 · 4.8%
Energy & Stability
Energy above hull
0.0133
eV/atom
Formation energy
-3.3584
eV/atom
Corrected total energy
-638.8445
eV
Raw total energy
-605.1346
eV
Electronic Structure
Indirect band gap
4.3571
eV
Direct band gap
4.3571
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD3E3F12_2_spg1
Decomposition
K3La(PO4)2 LaPO4 CaF2 Ca5P3O12F
Computed at
2024-07-23 05:55:52.727101
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: agm010367679).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010367679
data_agm010367679
_cell_length_a 9.61721
_cell_length_b 9.62074
_cell_length_c 14.26734
_cell_angle_alpha 90.51970
_cell_angle_beta 89.94624
_cell_angle_gamma 119.85642
_cell_volume 1144.81622
_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
K1 K 0.33243 0.67027 0.99599 1.00000
K2 K 0.33145 0.67211 0.50473 1.00000
K3 K 0.66696 0.33290 0.74771 1.00000
K4 K 0.66375 0.33216 0.24927 1.00000
Ca1 Ca 0.34963 0.67533 0.74872 1.00000
Ca2 Ca 0.24929 0.99288 0.62327 1.00000
Ca3 Ca 0.25015 0.99119 0.12653 1.00000
Ca4 Ca 0.25318 0.24583 0.37602 1.00000
Ca5 Ca 0.74299 0.74344 0.62305 1.00000
Ca6 Ca 0.74292 0.74127 0.12035 1.00000
Ca7 Ca 0.74146 0.99821 0.87038 1.00000
Ca8 Ca 0.75781 0.00460 0.37361 1.00000
Ca9 Ca 0.67734 0.33924 0.49526 1.00000
Ca10 Ca 0.68552 0.34492 0.99814 1.00000
Ca11 Ca 0.99230 0.74362 0.87347 1.00000
Ca12 Ca 0.99536 0.75386 0.37590 1.00000
La1 La 0.01461 0.24460 0.61851 1.00000
La2 La 0.01387 0.24153 0.12148 1.00000
La3 La 0.34356 0.68052 0.25513 1.00000
La4 La 0.24720 0.22813 0.87168 1.00000
P1 P 0.02319 0.38724 0.87200 1.00000
P2 P 0.02417 0.39115 0.37344 1.00000
P3 P 0.61001 0.63432 0.87560 1.00000
P4 P 0.61202 0.63742 0.37677 1.00000
P5 P 0.36112 0.98128 0.88032 1.00000
P6 P 0.36604 0.98122 0.38001 1.00000
P7 P 0.63922 0.02591 0.62268 1.00000
P8 P 0.63935 0.02740 0.12311 1.00000
P9 P 0.38527 0.36330 0.62350 1.00000
P10 P 0.38483 0.36007 0.12690 1.00000
P11 P 0.98036 0.61797 0.62830 1.00000
P12 P 0.97491 0.61003 0.12649 1.00000
O1 O 0.09574 0.34748 0.95939 1.00000
O2 O 0.09384 0.34637 0.45884 1.00000
O3 O 0.06940 0.31096 0.78798 1.00000
O4 O 0.08153 0.33518 0.28515 1.00000
O5 O 0.10444 0.56963 0.85627 1.00000
O6 O 0.10201 0.57626 0.36492 1.00000
O7 O 0.31440 0.47557 0.64004 1.00000
O8 O 0.31793 0.47754 0.13919 1.00000
O9 O 0.16479 0.70566 0.64277 1.00000
O10 O 0.16070 0.69429 0.13672 1.00000
O11 O 0.42408 0.51998 0.86723 1.00000
O12 O 0.42522 0.52845 0.37274 1.00000
O13 O 0.25039 0.90818 0.96647 1.00000
O14 O 0.24459 0.95825 0.79745 1.00000
O15 O 0.26264 0.92010 0.28772 1.00000
O16 O 0.24699 0.91014 0.46243 1.00000
O17 O 0.45986 0.89813 0.85723 1.00000
O18 O 0.47898 0.90711 0.37315 1.00000
O19 O 0.54048 0.84269 0.63352 1.00000
O20 O 0.53436 0.84305 0.13332 1.00000
O21 O 0.65203 0.74885 0.96141 1.00000
O22 O 0.65870 0.74156 0.78633 1.00000
O23 O 0.66689 0.75729 0.46035 1.00000
O24 O 0.65260 0.74056 0.28502 1.00000
O25 O 0.35179 0.25784 0.71233 1.00000
O26 O 0.28606 0.24008 0.54469 1.00000
O27 O 0.34161 0.25204 0.21409 1.00000
O28 O 0.28761 0.24050 0.04503 1.00000
O29 O 0.47316 0.16525 0.89678 1.00000
O30 O 0.46290 0.16573 0.38902 1.00000
O31 O 0.53280 0.10337 0.60905 1.00000
O32 O 0.53492 0.10673 0.11186 1.00000
O33 O 0.75386 0.09827 0.70923 1.00000
O34 O 0.75703 0.07643 0.53674 1.00000
O35 O 0.75394 0.07338 0.03644 1.00000
O36 O 0.75518 0.09374 0.20942 1.00000
O37 O 0.56556 0.45774 0.59992 1.00000
O38 O 0.56530 0.45366 0.10438 1.00000
O39 O 0.84066 0.30531 0.88375 1.00000
O40 O 0.84083 0.30553 0.38203 1.00000
O41 O 0.69846 0.53789 0.88395 1.00000
O42 O 0.69840 0.53900 0.38279 1.00000
O43 O 0.91025 0.43276 0.61392 1.00000
O44 O 0.90439 0.42437 0.11669 1.00000
O45 O 0.90065 0.65219 0.71330 1.00000
O46 O 0.90404 0.65471 0.21119 1.00000
O47 O 0.92946 0.67594 0.53963 1.00000
O48 O 0.92121 0.66147 0.03642 1.00000
F1 F 0.00258 0.00481 0.37316 1.00000
F2 F 0.98401 0.99351 0.88386 1.00000
F3 F 0.99498 0.98753 0.63619 1.00000
F4 F 0.99351 0.98301 0.13019 1.00000
