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KTmBeF6

Alexandria ALEX

Alex-ID: agm005282586 · Space group: P2_1/m (#11)

Basic Information

Formula
KTmBeF6
Alex-ID
agm005282586
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.15
ų
Cell a
5.7740
Å
Cell b
6.4037
Å
Cell c
7.0687
Å
α angle
66.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTmBeF6
K
2.00 · 11.1%
Tm
2.00 · 11.1%
Be
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.9320
eV/atom
Corrected total energy
-106.4219
eV
Raw total energy
-106.4219
eV

Electronic Structure

Indirect band gap
7.4620
eV
Direct band gap
7.5444
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABCD6_7_spg11

Decomposition

KTmBeF6

Computed at

2023-05-07 12:31:14.810771

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: agm005282586).

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 agm005282586
data_agm005282586
_cell_length_a     5.77402
_cell_length_b     6.40370
_cell_length_c     7.06871
_cell_angle_alpha  66.75567
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.15099
_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 0.75000 0.92778 0.20292 1.00000
  K2 K 0.25000 0.07222 0.79708 1.00000
  Tm1 Tm 0.75000 0.60887 0.82312 1.00000
  Tm2 Tm 0.25000 0.39113 0.17688 1.00000
  Be1 Be 0.75000 0.23098 0.53833 1.00000
  Be2 Be 0.25000 0.76902 0.46167 1.00000
  F1 F 0.96876 0.23733 0.40521 1.00000
  F2 F 0.03124 0.76267 0.59479 1.00000
  F3 F 0.46876 0.76267 0.59479 1.00000
  F4 F 0.53124 0.23733 0.40521 1.00000
  F5 F 0.75000 0.43650 0.60011 1.00000
  F6 F 0.25000 0.56350 0.39989 1.00000
  F7 F 0.99831 0.32183 0.96733 1.00000
  F8 F 0.00169 0.67817 0.03267 1.00000
  F9 F 0.49831 0.67817 0.03267 1.00000
  F10 F 0.50169 0.32183 0.96733 1.00000
  F11 F 0.75000 0.00472 0.73644 1.00000
  F12 F 0.25000 0.99528 0.26356 1.00000
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