K9Eu3Si12(O16F)2

Alexandria ALEX

Alex-ID: agm005232964 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K9Eu3Si12(O16F)2

Alex-ID

agm005232964

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

929.22

Å³

Cell a

6.9924

Cell b

11.5961

Cell c

11.6468

α angle

92.13

β angle

89.78

γ angle

100.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K9Eu3Si12(O16F)2

9.00 · 15.5%

3.00 · 5.2%

12.00 · 20.7%

32.00 · 55.2%

2.00 · 3.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.0845

eV/atom

Corrected total energy

-446.2212

Raw total energy

-423.7479

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0203

DOS at Fermi level

30.2933

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

A2B3C9D12E32_0_spg2

Decomposition

K9Eu3Si12(O16F)2

Computed at

2023-03-29 17:55:07.033275

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: agm005232964).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005232964
data_agm005232964
_cell_length_a     6.99236
_cell_length_b     11.59611
_cell_length_c     11.64679
_cell_angle_alpha  92.12609
_cell_angle_beta   89.78145
_cell_angle_gamma  100.05506
_cell_volume       929.22207
_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 0.01515 0.67022 0.50859 1.00000
  K2 K 0.27078 0.38299 0.01755 1.00000
  K3 K 0.16474 0.14927 0.21244 1.00000
  K4 K 0.17196 0.19086 0.77751 1.00000
  K5 K 0.72922 0.61701 0.98245 1.00000
  K6 K 0.98485 0.32978 0.49141 1.00000
  K7 K 0.83526 0.85073 0.78756 1.00000
  K8 K 0.50000 0.00000 0.00000 1.00000
  K9 K 0.82804 0.80914 0.22249 1.00000
  Eu1 Eu 0.48588 0.51009 0.33452 1.00000
  Eu2 Eu 0.51412 0.48991 0.66548 1.00000
  Eu3 Eu 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.66198 0.13477 0.68983 1.00000
  Si2 Si 0.33802 0.86523 0.31017 1.00000
  Si3 Si 0.44778 0.23044 0.48916 1.00000
  Si4 Si 0.30905 0.69634 0.84264 1.00000
  Si5 Si 0.65524 0.09088 0.30297 1.00000
  Si6 Si 0.55222 0.76956 0.51084 1.00000
  Si7 Si 0.98370 0.51318 0.25658 1.00000
  Si8 Si 0.69095 0.30366 0.15736 1.00000
  Si9 Si 0.28395 0.66798 0.11933 1.00000
  Si10 Si 0.71605 0.33202 0.88067 1.00000
  Si11 Si 0.34476 0.90912 0.69703 1.00000
  Si12 Si 0.01630 0.48682 0.74342 1.00000
  O1 O 0.54345 0.39653 0.84201 1.00000
  O2 O 0.47437 0.37257 0.48547 1.00000
  O3 O 0.29054 0.69070 0.98212 1.00000
  O4 O 0.06588 0.58649 0.13953 1.00000
  O5 O 0.83971 0.03205 0.32974 1.00000
  O6 O 0.30860 0.83594 0.81722 1.00000
  O7 O 0.49294 0.79735 0.37614 1.00000
  O8 O 0.84306 0.49075 0.65280 1.00000
  O9 O 0.69140 0.16406 0.18278 1.00000
  O10 O 0.28595 0.79750 0.18359 1.00000
  O11 O 0.15694 0.50925 0.34720 1.00000
  O12 O 0.50240 0.34964 0.20703 1.00000
  O13 O 0.70946 0.30930 0.01788 1.00000
  O14 O 0.49760 0.65036 0.79297 1.00000
  O15 O 0.81273 0.57422 0.31262 1.00000
  O16 O 0.45444 0.99584 0.27363 1.00000
  O17 O 0.61438 0.18363 0.40626 1.00000
  O18 O 0.45655 0.60347 0.15799 1.00000
  O19 O 0.93412 0.41351 0.86047 1.00000
  O20 O 0.09930 0.62441 0.79026 1.00000
  O21 O 0.76898 0.83550 0.54318 1.00000
  O22 O 0.18727 0.42578 0.68738 1.00000
  O23 O 0.71405 0.20250 0.81641 1.00000
  O24 O 0.50706 0.20265 0.62386 1.00000
  O25 O 0.54556 0.00416 0.72637 1.00000
  O26 O 0.16029 0.96795 0.67026 1.00000
  O27 O 0.85653 0.12711 0.62016 1.00000
  O28 O 0.38562 0.81637 0.59374 1.00000
  O29 O 0.90070 0.37559 0.20974 1.00000
  O30 O 0.14347 0.87289 0.37984 1.00000
  O31 O 0.52563 0.62743 0.51453 1.00000
  O32 O 0.23102 0.16450 0.45682 1.00000
  F1 F 0.75521 0.84454 0.00501 1.00000
  F2 F 0.24479 0.15546 0.99499 1.00000

Get direct link