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K5TbH8(CO2)8

Alexandria ALEX

Alex-ID: agm005285933 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K5TbH8(CO2)8
Alex-ID
agm005285933
Elements
5
Sites
76
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,025.62
ų
Cell a
8.5177
Å
Cell b
8.5177
Å
Cell c
14.9422
Å
α angle
103.20
°
β angle
103.20
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5TbH8(CO2)8
K
10.00 · 13.2%
Tb
2.00 · 2.6%
H
16.00 · 21.1%
C
16.00 · 21.1%
O
32.00 · 42.1%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
-1.6750
eV/atom
Corrected total energy
-505.6701
eV
Raw total energy
-483.1968
eV

Electronic Structure

Indirect band gap
4.3506
eV
Direct band gap
4.3564
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8D8E16_1_spg15

Decomposition

K5TbH4(C2O7)2 H2O C

Computed at

2024-10-05 18:20:29

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: agm005285933).

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 agm005285933
data_agm005285933
_cell_length_a     8.51771
_cell_length_b     8.51771
_cell_length_c     14.94223
_cell_angle_alpha  103.20090
_cell_angle_beta   103.20090
_cell_angle_gamma  90.32952
_cell_volume       1025.62493
_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 0.00000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.59863 0.20487 0.51601 1.00000
  K4 K 0.79513 0.40137 0.98399 1.00000
  K5 K 0.40137 0.79513 0.48399 1.00000
  K6 K 0.20487 0.59863 0.01601 1.00000
  K7 K 0.79203 0.59601 0.49959 1.00000
  K8 K 0.40399 0.20797 0.00041 1.00000
  K9 K 0.20797 0.40399 0.50041 1.00000
  K10 K 0.59601 0.79203 0.99959 1.00000
  Tb1 Tb 0.19576 0.80424 0.75000 1.00000
  Tb2 Tb 0.80424 0.19576 0.25000 1.00000
  H1 H 0.99921 0.40603 0.72560 1.00000
  H2 H 0.59397 0.00079 0.77440 1.00000
  H3 H 0.00079 0.59397 0.27440 1.00000
  H4 H 0.40603 0.99921 0.22560 1.00000
  H5 H 0.36068 0.42828 0.75320 1.00000
  H6 H 0.57172 0.63932 0.74680 1.00000
  H7 H 0.63932 0.57172 0.24680 1.00000
  H8 H 0.42828 0.36068 0.25320 1.00000
  H9 H 0.81746 0.96172 0.74846 1.00000
  H10 H 0.03828 0.18254 0.75154 1.00000
  H11 H 0.18254 0.03828 0.25154 1.00000
  H12 H 0.96172 0.81746 0.24846 1.00000
  H13 H 0.82635 0.61517 0.75635 1.00000
  H14 H 0.38483 0.17365 0.74365 1.00000
  H15 H 0.17365 0.38483 0.24365 1.00000
  H16 H 0.61517 0.82635 0.25635 1.00000
  C1 C 0.99611 0.42374 0.65387 1.00000
  C2 C 0.57626 0.00389 0.84613 1.00000
  C3 C 0.00389 0.57626 0.34613 1.00000
  C4 C 0.42374 0.99611 0.15387 1.00000
  C5 C 0.37988 0.48907 0.82941 1.00000
  C6 C 0.51093 0.62012 0.67059 1.00000
  C7 C 0.62012 0.51093 0.17059 1.00000
  C8 C 0.48907 0.37988 0.32941 1.00000
  C9 C 0.81656 0.92805 0.67183 1.00000
  C10 C 0.07195 0.18344 0.82817 1.00000
  C11 C 0.18344 0.07195 0.32817 1.00000
  C12 C 0.92805 0.81656 0.17183 1.00000
  C13 C 0.88462 0.67390 0.83119 1.00000
  C14 C 0.32610 0.11538 0.66881 1.00000
  C15 C 0.11538 0.32610 0.16881 1.00000
  C16 C 0.67390 0.88462 0.33119 1.00000
  O1 O 0.06321 0.55580 0.64978 1.00000
  O2 O 0.44420 0.93679 0.85022 1.00000
  O3 O 0.93679 0.44420 0.35022 1.00000
  O4 O 0.55580 0.06321 0.14978 1.00000
  O5 O 0.92789 0.31472 0.58254 1.00000
  O6 O 0.68528 0.07211 0.91746 1.00000
  O7 O 0.07211 0.68528 0.41746 1.00000
  O8 O 0.31472 0.92789 0.08254 1.00000
  O9 O 0.32743 0.63065 0.84832 1.00000
  O10 O 0.36935 0.67257 0.65168 1.00000
  O11 O 0.67257 0.36935 0.15168 1.00000
  O12 O 0.63065 0.32743 0.34832 1.00000
  O13 O 0.69523 0.95712 0.61360 1.00000
  O14 O 0.04288 0.30477 0.88640 1.00000
  O15 O 0.30477 0.04288 0.38640 1.00000
  O16 O 0.95712 0.69523 0.11360 1.00000
  O17 O 0.94299 0.86145 0.65167 1.00000
  O18 O 0.13855 0.05701 0.84833 1.00000
  O19 O 0.05701 0.13855 0.34833 1.00000
  O20 O 0.86145 0.94298 0.15167 1.00000
  O21 O 0.02343 0.74708 0.84640 1.00000
  O22 O 0.25292 0.97657 0.65360 1.00000
  O23 O 0.97657 0.25292 0.15360 1.00000
  O24 O 0.74708 0.02343 0.34640 1.00000
  O25 O 0.81046 0.66540 0.89392 1.00000
  O26 O 0.33460 0.18954 0.60608 1.00000
  O27 O 0.18954 0.33460 0.10608 1.00000
  O28 O 0.66540 0.81046 0.39392 1.00000
  O29 O 0.45033 0.41530 0.88981 1.00000
  O30 O 0.58470 0.54967 0.61019 1.00000
  O31 O 0.54967 0.58470 0.11019 1.00000
  O32 O 0.41530 0.45033 0.38981 1.00000
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