Ta2H5
Alexandria ALEXAlex-ID: agm089941543 · Space group: P1 (#1)
Basic Information
Formula
Ta2H5
Alex-ID
agm089941543
Elements
2
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
411.66
ų
Cell a
6.4784
Å
Cell b
6.5866
Å
Cell c
9.7435
Å
α angle
88.00
°
β angle
97.80
°
γ angle
90.56
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ta2H5
Ta
16.00 · 28.6%
H
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0934
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-323.8384
eV
Raw total energy
-323.8383
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
14.0386
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B5_834_spg1
Decomposition
TaH5 TaH2
Computed at
2025-05-27 00:58:21
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: agm089941543).
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 agm089941543
data_agm089941543
_cell_length_a 6.47840
_cell_length_b 6.58657
_cell_length_c 9.74350
_cell_angle_alpha 88.00438
_cell_angle_beta 97.80260
_cell_angle_gamma 90.55738
_cell_volume 411.65504
_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
Ta1 Ta 0.00804 0.22247 0.01337 1.00000
Ta2 Ta 0.76137 0.99229 0.25602 1.00000
Ta3 Ta 0.01583 0.77043 0.03921 1.00000
Ta4 Ta 0.75603 0.01690 0.77588 1.00000
Ta5 Ta 0.31558 0.47401 0.21951 1.00000
Ta6 Ta 0.06755 0.27916 0.46322 1.00000
Ta7 Ta 0.26337 0.01202 0.30415 1.00000
Ta8 Ta 0.58095 0.31616 0.47364 1.00000
Ta9 Ta 0.24555 0.98732 0.77753 1.00000
Ta10 Ta 0.54075 0.80047 0.52899 1.00000
Ta11 Ta 0.78557 0.51390 0.76943 1.00000
Ta12 Ta 0.52086 0.26853 0.97376 1.00000
Ta13 Ta 0.53246 0.72451 0.97936 1.00000
Ta14 Ta 0.32395 0.49282 0.69885 1.00000
Ta15 Ta 0.78892 0.48422 0.20750 1.00000
Ta16 Ta 0.04250 0.79100 0.55711 1.00000
H1 H 0.01888 0.98730 0.39446 1.00000
H2 H 0.98558 0.03104 0.65624 1.00000
H3 H 0.23173 0.20723 0.89929 1.00000
H4 H 0.19313 0.24163 0.65777 1.00000
H5 H 0.52959 0.00181 0.88824 1.00000
H6 H 0.53573 0.98679 0.09681 1.00000
H7 H 0.78919 0.13557 0.43460 1.00000
H8 H 0.75387 0.23685 0.11086 1.00000
H9 H 0.47655 0.56767 0.39641 1.00000
H10 H 0.56287 0.52818 0.61038 1.00000
H11 H 0.78140 0.76240 0.88621 1.00000
H12 H 0.78846 0.77145 0.66273 1.00000
H13 H 0.01347 0.52159 0.91706 1.00000
H14 H 0.02766 0.48740 0.11140 1.00000
H15 H 0.25917 0.78917 0.43576 1.00000
H16 H 0.54798 0.65673 0.17922 1.00000
H17 H 0.93435 0.25273 0.80492 1.00000
H18 H 0.05208 0.59692 0.71415 1.00000
H19 H 0.91461 0.75724 0.22235 1.00000
H20 H 0.15357 0.23906 0.20080 1.00000
H21 H 0.33796 0.14000 0.47733 1.00000
H22 H 0.17300 0.53706 0.51995 1.00000
H23 H 0.36083 0.49903 0.90293 1.00000
H24 H 0.18542 0.00271 0.08938 1.00000
H25 H 0.48985 0.21726 0.28405 1.00000
H26 H 0.51895 0.87013 0.32646 1.00000
H27 H 0.39926 0.74139 0.79002 1.00000
H28 H 0.82984 0.34783 0.60192 1.00000
H29 H 0.84233 0.98946 0.05363 1.00000
H30 H 0.71065 0.49268 0.97018 1.00000
H31 H 0.07848 0.49202 0.32522 1.00000
H32 H 0.66818 0.06243 0.57828 1.00000
H33 H 0.78275 0.79691 0.42517 1.00000
H34 H 0.56748 0.31173 0.77968 1.00000
H35 H 0.24667 0.81523 0.94124 1.00000
H36 H 0.91402 0.23298 0.28030 1.00000
H37 H 0.81500 0.46283 0.40866 1.00000
H38 H 0.47546 0.96893 0.67624 1.00000
H39 H 0.28082 0.36359 0.04839 1.00000
H40 H 0.22392 0.75083 0.20379 1.00000
