LiTmTe2H2O7

Alexandria ALEX

Alex-ID: agm006313635 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

LiTmTe2H2O7

Alex-ID

agm006313635

Elements

Sites

104

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

1,565.64

Å³

Cell a

16.2340

Cell b

6.0224

Cell c

17.8097

α angle

90.00

β angle

115.95

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiTmTe2H2O7

8.00 · 7.7%

16.00 · 15.4%

56.00 · 53.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.1249

eV/atom

Corrected total energy

-651.8378

Raw total energy

-612.5096

Electronic Structure

Indirect band gap

3.5676

Direct band gap

3.6427

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

ABC2D2E7_13_spg13

Decomposition

Tm6TeO12 Tm2Te5O13 Li2TeO3 Te H2O

Computed at

2025-02-13 03:49:42.748963

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: agm006313635).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006313635
data_agm006313635
_cell_length_a     16.23404
_cell_length_b     6.02239
_cell_length_c     17.80972
_cell_angle_alpha  90.00000
_cell_angle_beta   115.95160
_cell_angle_gamma  90.00000
_cell_volume       1565.63690
_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
  Li1 Li 0.33087 0.71027 0.28335 1.00000
  Li2 Li 0.16913 0.71027 0.71665 1.00000
  Li3 Li 0.66913 0.28973 0.71665 1.00000
  Li4 Li 0.83087 0.28973 0.28335 1.00000
  Li5 Li 0.94477 0.79506 0.31089 1.00000
  Li6 Li 0.55523 0.79506 0.68911 1.00000
  Li7 Li 0.05523 0.20494 0.68911 1.00000
  Li8 Li 0.44477 0.20494 0.31089 1.00000
  Tm1 Tm 0.25000 0.60272 0.00000 1.00000
  Tm2 Tm 0.75000 0.39728 0.00000 1.00000
  Tm3 Tm 0.12745 0.00167 0.25612 1.00000
  Tm4 Tm 0.37255 0.00167 0.74388 1.00000
  Tm5 Tm 0.87255 0.99833 0.74388 1.00000
  Tm6 Tm 0.62745 0.99833 0.25612 1.00000
  Tm7 Tm 0.00000 0.50000 0.50000 1.00000
  Tm8 Tm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.12235 0.49716 0.14630 1.00000
  Te2 Te 0.37765 0.49716 0.85370 1.00000
  Te3 Te 0.87765 0.50284 0.85370 1.00000
  Te4 Te 0.62235 0.50284 0.14630 1.00000
  Te5 Te 0.89404 0.89502 0.04954 1.00000
  Te6 Te 0.60596 0.89502 0.95046 1.00000
  Te7 Te 0.10596 0.10498 0.95046 1.00000
  Te8 Te 0.39404 0.10498 0.04954 1.00000
  Te9 Te 0.36960 0.99853 0.45415 1.00000
  Te10 Te 0.13040 0.99853 0.54585 1.00000
  Te11 Te 0.63040 0.00147 0.54585 1.00000
  Te12 Te 0.86960 0.00147 0.45415 1.00000
  Te13 Te 0.14399 0.51148 0.37039 1.00000
  Te14 Te 0.35601 0.51148 0.62961 1.00000
  Te15 Te 0.85601 0.48852 0.62961 1.00000
  Te16 Te 0.64399 0.48852 0.37039 1.00000
  H1 H 0.84467 0.04676 0.17789 1.00000
  H2 H 0.65533 0.04676 0.82211 1.00000
  H3 H 0.15533 0.95324 0.82211 1.00000
  H4 H 0.34467 0.95324 0.17789 1.00000
  H5 H 0.78804 0.90246 0.21271 1.00000
  H6 H 0.71196 0.90246 0.78729 1.00000
  H7 H 0.21196 0.09754 0.78729 1.00000
  H8 H 0.28804 0.09754 0.21271 1.00000
  H9 H 0.95948 0.42150 0.25387 1.00000
  H10 H 0.54052 0.42150 0.74613 1.00000
  H11 H 0.04052 0.57850 0.74613 1.00000
  H12 H 0.45948 0.57850 0.25387 1.00000
  H13 H 0.87746 0.55733 0.18681 1.00000
  H14 H 0.62254 0.55733 0.81319 1.00000
  H15 H 0.12254 0.44267 0.81319 1.00000
  H16 H 0.37746 0.44267 0.18681 1.00000
  O1 O 0.17118 0.58377 0.07301 1.00000
  O2 O 0.32882 0.58377 0.92699 1.00000
  O3 O 0.82882 0.41623 0.92699 1.00000
  O4 O 0.67118 0.41623 0.07301 1.00000
  O5 O 0.84495 0.65479 0.08467 1.00000
  O6 O 0.65505 0.65479 0.91533 1.00000
  O7 O 0.15505 0.34521 0.91533 1.00000
  O8 O 0.34495 0.34521 0.08467 1.00000
  O9 O 0.83929 0.12666 0.08309 1.00000
  O10 O 0.66071 0.12666 0.91691 1.00000
  O11 O 0.16071 0.87334 0.91691 1.00000
  O12 O 0.33929 0.87334 0.08309 1.00000
  O13 O 0.01233 0.90600 0.13839 1.00000
  O14 O 0.48767 0.90600 0.86161 1.00000
  O15 O 0.98767 0.09400 0.86161 1.00000
  O16 O 0.51233 0.09400 0.13839 1.00000
  O17 O 0.25209 0.06378 0.37059 1.00000
  O18 O 0.24791 0.06378 0.62941 1.00000
  O19 O 0.74791 0.93622 0.62941 1.00000
  O20 O 0.75209 0.93622 0.37059 1.00000
  O21 O 0.07044 0.31850 0.28091 1.00000
  O22 O 0.42956 0.31850 0.71909 1.00000
  O23 O 0.92956 0.68150 0.71909 1.00000
  O24 O 0.57044 0.68150 0.28091 1.00000
  O25 O 0.18321 0.22305 0.18676 1.00000
  O26 O 0.31679 0.22305 0.81324 1.00000
  O27 O 0.81679 0.77695 0.81324 1.00000
  O28 O 0.68321 0.77695 0.18676 1.00000
  O29 O 0.19354 0.68295 0.23932 1.00000
  O30 O 0.30646 0.68295 0.76068 1.00000
  O31 O 0.80646 0.31705 0.76068 1.00000
  O32 O 0.69354 0.31705 0.23932 1.00000
  O33 O 0.07644 0.77791 0.32895 1.00000
  O34 O 0.42356 0.77791 0.67105 1.00000
  O35 O 0.92356 0.22209 0.67105 1.00000
  O36 O 0.57644 0.22209 0.32895 1.00000
  O37 O 0.09517 0.43404 0.44514 1.00000
  O38 O 0.40483 0.43404 0.55486 1.00000
  O39 O 0.90483 0.56596 0.55486 1.00000
  O40 O 0.59517 0.56596 0.44514 1.00000
  O41 O 0.44082 0.19609 0.42209 1.00000
  O42 O 0.05918 0.19609 0.57791 1.00000
  O43 O 0.55918 0.80391 0.57791 1.00000
  O44 O 0.94082 0.80391 0.42209 1.00000
  O45 O 0.39331 0.73535 0.40811 1.00000
  O46 O 0.10669 0.73535 0.59189 1.00000
  O47 O 0.60669 0.26465 0.59189 1.00000
  O48 O 0.89331 0.26465 0.40811 1.00000
  O49 O 0.84463 0.99593 0.23152 1.00000
  O50 O 0.65537 0.99593 0.76848 1.00000
  O51 O 0.15537 0.00407 0.76848 1.00000
  O52 O 0.34463 0.00407 0.23152 1.00000
  O53 O 0.90157 0.49926 0.24519 1.00000
  O54 O 0.59843 0.49926 0.75481 1.00000
  O55 O 0.09843 0.50074 0.75481 1.00000
  O56 O 0.40157 0.50074 0.24519 1.00000

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