Zn2Te15(H3N)8

Alexandria ALEX

Alex-ID: agm005275591 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Zn2Te15(H3N)8

Alex-ID

agm005275591

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,740.88

Å³

Cell a

12.8368

Cell b

9.9552

Cell c

13.7092

α angle

83.56

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn2Te15(H3N)8

4.00 · 4.1%

30.00 · 30.6%

48.00 · 49.0%

16.00 · 16.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3987

eV/atom

Corrected total energy

-421.1786

Raw total energy

-421.1786

Electronic Structure

Indirect band gap

0.5116

Direct band gap

0.5635

DOS at Fermi level

-0.4573

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B8C15D24_0_spg14

Decomposition

Zn2Te15(H3N)8

Computed at

2023-04-29 19:11:22.580067

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: agm005275591).

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 agm005275591
data_agm005275591
_cell_length_a     12.83680
_cell_length_b     9.95516
_cell_length_c     13.70918
_cell_angle_alpha  83.56034
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1740.87618
_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
  Zn1 Zn 0.00924 0.75810 0.76667 1.00000
  Zn2 Zn 0.50924 0.24190 0.73333 1.00000
  Zn3 Zn 0.99076 0.24190 0.23333 1.00000
  Zn4 Zn 0.49076 0.75810 0.26667 1.00000
  Te1 Te 0.79839 0.21055 0.94398 1.00000
  Te2 Te 0.29839 0.78945 0.55602 1.00000
  Te3 Te 0.20161 0.78945 0.05602 1.00000
  Te4 Te 0.70161 0.21055 0.44398 1.00000
  Te5 Te 0.01182 0.14445 0.93549 1.00000
  Te6 Te 0.51182 0.85555 0.56451 1.00000
  Te7 Te 0.98818 0.85555 0.06451 1.00000
  Te8 Te 0.48818 0.14445 0.43549 1.00000
  Te9 Te 0.07603 0.27850 0.74533 1.00000
  Te10 Te 0.57603 0.72150 0.75467 1.00000
  Te11 Te 0.92397 0.72150 0.25467 1.00000
  Te12 Te 0.42397 0.27850 0.24533 1.00000
  Te13 Te 0.90281 0.24171 0.62890 1.00000
  Te14 Te 0.40281 0.75829 0.87110 1.00000
  Te15 Te 0.09719 0.75829 0.37110 1.00000
  Te16 Te 0.59719 0.24171 0.12890 1.00000
  Te17 Te 0.77868 0.46164 0.68833 1.00000
  Te18 Te 0.27868 0.53836 0.81167 1.00000
  Te19 Te 0.22132 0.53836 0.31167 1.00000
  Te20 Te 0.72132 0.46164 0.18833 1.00000
  Te21 Te 0.77150 0.60416 0.49815 1.00000
  Te22 Te 0.27150 0.39584 0.00185 1.00000
  Te23 Te 0.22850 0.39584 0.50185 1.00000
  Te24 Te 0.72850 0.60416 0.99815 1.00000
  Te25 Te 0.77101 0.89413 0.50057 1.00000
  Te26 Te 0.27101 0.10587 0.99943 1.00000
  Te27 Te 0.22899 0.10587 0.49943 1.00000
  Te28 Te 0.72899 0.89413 0.00057 1.00000
  Te29 Te 0.00000 0.00000 0.50000 1.00000
  Te30 Te 0.50000 0.00000 0.00000 1.00000
  H1 H 0.01103 0.51474 0.85589 1.00000
  H2 H 0.51103 0.48526 0.64411 1.00000
  H3 H 0.98897 0.48526 0.14411 1.00000
  H4 H 0.48897 0.51474 0.35589 1.00000
  H5 H 0.93353 0.60597 0.92027 1.00000
  H6 H 0.43353 0.39403 0.57973 1.00000
  H7 H 0.06647 0.39403 0.07973 1.00000
  H8 H 0.56647 0.60597 0.42027 1.00000
  H9 H 0.06236 0.61733 0.92988 1.00000
  H10 H 0.56236 0.38267 0.57012 1.00000
  H11 H 0.93764 0.38267 0.07012 1.00000
  H12 H 0.43764 0.61733 0.42988 1.00000
  H13 H 0.19046 0.86315 0.72544 1.00000
  H14 H 0.69046 0.13685 0.77456 1.00000
  H15 H 0.80954 0.13685 0.27456 1.00000
  H16 H 0.30954 0.86315 0.22544 1.00000
  H17 H 0.16602 0.87619 0.84284 1.00000
  H18 H 0.66602 0.12381 0.65716 1.00000
  H19 H 0.83398 0.12381 0.15716 1.00000
  H20 H 0.33398 0.87619 0.34284 1.00000
  H21 H 0.11414 0.98546 0.75626 1.00000
  H22 H 0.61414 0.01454 0.74374 1.00000
  H23 H 0.88586 0.01454 0.24374 1.00000
  H24 H 0.38586 0.98546 0.25626 1.00000
  H25 H 0.82896 0.85298 0.70404 1.00000
  H26 H 0.32896 0.14702 0.79596 1.00000
  H27 H 0.17104 0.14702 0.29596 1.00000
  H28 H 0.67104 0.85298 0.20404 1.00000
  H29 H 0.89411 0.97399 0.74772 1.00000
  H30 H 0.39411 0.02601 0.75228 1.00000
  H31 H 0.10589 0.02601 0.25228 1.00000
  H32 H 0.60589 0.97399 0.24772 1.00000
  H33 H 0.83277 0.86154 0.82457 1.00000
  H34 H 0.33277 0.13846 0.67543 1.00000
  H35 H 0.16723 0.13846 0.17543 1.00000
  H36 H 0.66723 0.86154 0.32457 1.00000
  H37 H 0.02582 0.72566 0.58227 1.00000
  H38 H 0.52582 0.27434 0.91773 1.00000
  H39 H 0.97418 0.27434 0.41773 1.00000
  H40 H 0.47418 0.72566 0.08227 1.00000
  H41 H 0.96430 0.59308 0.63940 1.00000
  H42 H 0.46430 0.40692 0.86060 1.00000
  H43 H 0.03570 0.40692 0.36060 1.00000
  H44 H 0.53570 0.59308 0.13940 1.00000
  H45 H 0.09257 0.60317 0.64571 1.00000
  H46 H 0.59257 0.39683 0.85429 1.00000
  H47 H 0.90743 0.39683 0.35429 1.00000
  H48 H 0.40743 0.60317 0.14571 1.00000
  N1 N 0.00250 0.60739 0.88142 1.00000
  N2 N 0.50250 0.39261 0.61858 1.00000
  N3 N 0.99750 0.39261 0.11858 1.00000
  N4 N 0.49750 0.60739 0.38142 1.00000
  N5 N 0.13309 0.88519 0.77390 1.00000
  N6 N 0.63309 0.11481 0.72610 1.00000
  N7 N 0.86691 0.11481 0.22610 1.00000
  N8 N 0.36691 0.88519 0.27390 1.00000
  N9 N 0.87677 0.87269 0.76113 1.00000
  N10 N 0.37677 0.12731 0.73887 1.00000
  N11 N 0.12323 0.12731 0.23887 1.00000
  N12 N 0.62323 0.87269 0.26113 1.00000
  N13 N 0.02533 0.65889 0.64537 1.00000
  N14 N 0.52533 0.34111 0.85463 1.00000
  N15 N 0.97467 0.34111 0.35463 1.00000
  N16 N 0.47467 0.65889 0.14537 1.00000

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