Hf5ZrTe8
Alexandria ALEXAlex-ID: agm005286171 · Space group: P1 (#1)
Basic Information
Formula
Hf5ZrTe8
Alex-ID
agm005286171
Elements
3
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,653.42
ų
Cell a
11.0061
Å
Cell b
11.0173
Å
Cell c
15.7376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Hf5ZrTe8
Hf
20.00 · 35.7%
Zr
4.00 · 7.1%
Te
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8043
eV/atom
Corrected total energy
-378.8334
eV
Raw total energy
-378.8334
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.2553
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB5C8_33_spg1
Decomposition
Hf5ZrTe8
Computed at
2023-01-01 22:41:52.169682
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: agm005286171).
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 agm005286171
data_agm005286171
_cell_length_a 11.00609
_cell_length_b 11.01728
_cell_length_c 15.73764
_cell_angle_alpha 89.99862
_cell_angle_beta 90.00051
_cell_angle_gamma 119.95277
_cell_volume 1653.42381
_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
Hf1 Hf 0.49107 0.36752 0.93772 1.00000
Hf2 Hf 0.49106 0.36532 0.43779 1.00000
Hf3 Hf 0.49130 0.36797 0.18696 1.00000
Hf4 Hf 0.63302 0.12363 0.68789 1.00000
Hf5 Hf 0.63252 0.12287 0.93783 1.00000
Hf6 Hf 0.63295 0.12379 0.18829 1.00000
Hf7 Hf 0.87553 0.50808 0.93858 1.00000
Hf8 Hf 0.87510 0.50921 0.68756 1.00000
Hf9 Hf 0.87649 0.50865 0.43712 1.00000
Hf10 Hf 0.87672 0.50895 0.18672 1.00000
Hf11 Hf 0.12396 0.49118 0.81273 1.00000
Hf12 Hf 0.12477 0.49166 0.31278 1.00000
Hf13 Hf 0.12315 0.49098 0.06299 1.00000
Hf14 Hf 0.36535 0.87493 0.56263 1.00000
Hf15 Hf 0.36796 0.87725 0.31213 1.00000
Hf16 Hf 0.36724 0.87654 0.06169 1.00000
Hf17 Hf 0.50878 0.63241 0.56294 1.00000
Hf18 Hf 0.50965 0.63384 0.81284 1.00000
Hf19 Hf 0.50903 0.63247 0.31094 1.00000
Hf20 Hf 0.50849 0.63225 0.06330 1.00000
Zr1 Zr 0.49242 0.36771 0.68755 1.00000
Zr2 Zr 0.63237 0.12359 0.43602 1.00000
Zr3 Zr 0.12456 0.49208 0.56153 1.00000
Zr4 Zr 0.36737 0.87541 0.81353 1.00000
Te1 Te 0.34379 0.05731 0.93852 1.00000
Te2 Te 0.34334 0.05451 0.68676 1.00000
Te3 Te 0.33943 0.05278 0.43737 1.00000
Te4 Te 0.34318 0.05530 0.18723 1.00000
Te5 Te 0.71176 0.65698 0.93810 1.00000
Te6 Te 0.71346 0.66038 0.68781 1.00000
Te7 Te 0.71050 0.65553 0.43711 1.00000
Te8 Te 0.71291 0.65705 0.18700 1.00000
Te9 Te 0.66748 0.33299 0.81348 1.00000
Te10 Te 0.66813 0.33329 0.56222 1.00000
Te11 Te 0.66709 0.33487 0.31154 1.00000
Te12 Te 0.66635 0.33248 0.06279 1.00000
Te13 Te 0.05234 0.71002 0.81308 1.00000
Te14 Te 0.05236 0.71300 0.56250 1.00000
Te15 Te 0.05490 0.71174 0.31211 1.00000
Te16 Te 0.05518 0.71251 0.06228 1.00000
Te17 Te 0.94533 0.28811 0.93801 1.00000
Te18 Te 0.94393 0.28841 0.68824 1.00000
Te19 Te 0.94535 0.28811 0.43583 1.00000
Te20 Te 0.94552 0.28813 0.18790 1.00000
Te21 Te 0.33301 0.66522 0.93846 1.00000
Te22 Te 0.33363 0.66628 0.68780 1.00000
Te23 Te 0.33283 0.66725 0.18721 1.00000
Te24 Te 0.33553 0.66824 0.43655 1.00000
Te25 Te 0.28793 0.34469 0.81355 1.00000
Te26 Te 0.28870 0.34319 0.56134 1.00000
Te27 Te 0.28874 0.34300 0.31239 1.00000
Te28 Te 0.28762 0.34299 0.06270 1.00000
Te29 Te 0.66027 0.94660 0.81302 1.00000
Te30 Te 0.65506 0.94333 0.56332 1.00000
Te31 Te 0.65657 0.94254 0.31085 1.00000
Te32 Te 0.65691 0.94489 0.06286 1.00000
