TaH24C8N4Cl
Alexandria ALEXAlex-ID: agm005248340 · Space group: P2_1/c (#14)
Basic Information
Formula
TaH24C8N4Cl
Alex-ID
agm005248340
Elements
5
Sites
152
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,608.71
ų
Cell a
8.8628
Å
Cell b
12.2273
Å
Cell c
16.0800
Å
α angle
90.00
°
β angle
112.60
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TaH24C8N4Cl
Ta
4.00 · 2.6%
H
96.00 · 63.2%
C
32.00 · 21.1%
N
16.00 · 10.5%
Cl
4.00 · 2.6%
Energy & Stability
Energy above hull
0.1480
eV/atom
Formation energy
-0.3605
eV/atom
Corrected total energy
-840.6467
eV
Raw total energy
-840.6467
eV
Electronic Structure
Indirect band gap
2.8398
eV
Direct band gap
2.8476
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D8E24_0_spg14
Decomposition
H7N2Cl H4C Ta3N5 H3N C
Computed at
2024-10-05 02:13:28
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: agm005248340).
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 agm005248340
data_agm005248340
_cell_length_a 8.86281
_cell_length_b 12.22734
_cell_length_c 16.08004
_cell_angle_alpha 90.00000
_cell_angle_beta 112.60462
_cell_angle_gamma 90.00000
_cell_volume 1608.70555
_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 0.80648 0.28907 0.62113 1.00000
Ta2 Ta 0.80648 0.21093 0.12113 1.00000
Ta3 Ta 0.19352 0.71093 0.37887 1.00000
Ta4 Ta 0.19352 0.78907 0.87887 1.00000
H1 H 0.56802 0.30406 0.77537 1.00000
H2 H 0.56802 0.19594 0.27537 1.00000
H3 H 0.43198 0.69594 0.22463 1.00000
H4 H 0.43198 0.80406 0.72463 1.00000
H5 H 0.53229 0.37071 0.67057 1.00000
H6 H 0.53229 0.12929 0.17057 1.00000
H7 H 0.46771 0.62929 0.32943 1.00000
H8 H 0.46771 0.87071 0.82943 1.00000
H9 H 0.65546 0.43541 0.77341 1.00000
H10 H 0.65546 0.06459 0.27341 1.00000
H11 H 0.34454 0.56459 0.22659 1.00000
H12 H 0.34454 0.93541 0.72659 1.00000
H13 H 0.93873 0.35198 0.86237 1.00000
H14 H 0.93873 0.14802 0.36237 1.00000
H15 H 0.06127 0.64802 0.13763 1.00000
H16 H 0.06127 0.85198 0.63763 1.00000
H17 H 0.99534 0.23356 0.81609 1.00000
H18 H 0.99534 0.26644 0.31609 1.00000
H19 H 0.00466 0.76644 0.18391 1.00000
H20 H 0.00466 0.73356 0.68391 1.00000
H21 H 0.84103 0.22373 0.86064 1.00000
H22 H 0.84103 0.27627 0.36064 1.00000
H23 H 0.15897 0.77627 0.13936 1.00000
H24 H 0.15897 0.72373 0.63936 1.00000
H25 H 0.20209 0.37091 0.60968 1.00000
H26 H 0.20209 0.12909 0.10968 1.00000
H27 H 0.79791 0.62909 0.39032 1.00000
H28 H 0.79791 0.87091 0.89032 1.00000
H29 H 0.00933 0.37655 0.51884 1.00000
H30 H 0.00933 0.12345 0.01884 1.00000
H31 H 0.99067 0.62345 0.48116 1.00000
H32 H 0.99067 0.87655 0.98116 1.00000
H33 H 0.14379 0.26502 0.52671 1.00000
H34 H 0.14379 0.23498 0.02671 1.00000
H35 H 0.85621 0.73498 0.47329 1.00000
H36 H 0.85621 0.76502 0.97329 1.00000
H37 H 0.18523 0.12321 0.63549 1.00000
H38 H 0.18523 0.37679 0.13549 1.00000
H39 H 0.81477 0.87679 0.36451 1.00000
H40 H 0.81477 0.62321 0.86451 1.00000
H41 H 0.08602 0.12788 0.71329 1.00000
H42 H 0.08602 0.37212 0.21329 1.00000
H43 H 0.91398 0.87212 0.28671 1.00000
H44 H 0.91398 0.62788 0.78671 1.00000
H45 H 0.25062 0.21870 0.72602 1.00000
H46 H 0.25062 0.28130 0.22602 1.00000
H47 H 0.74938 0.78130 0.27398 1.00000
H48 H 0.74938 0.71870 0.77398 1.00000
H49 H 0.58908 0.36432 0.37133 1.00000
H50 H 0.58908 0.13568 0.87133 1.00000
H51 H 0.41092 0.63568 0.62867 1.00000
H52 H 0.41092 0.86432 0.12867 1.00000
H53 H 0.73027 0.44788 0.45782 1.00000
H54 H 0.73027 0.05212 0.95782 1.00000
H55 H 0.26973 0.55212 0.54218 1.00000
H56 H 0.26973 0.94788 0.04218 1.00000
H57 H 0.51562 0.46284 0.42812 1.00000
H58 H 0.51562 0.03716 0.92812 1.00000
H59 H 0.48438 0.53716 0.57188 1.00000
H60 H 0.48438 0.96284 0.07188 1.00000
H61 H 0.36171 0.31759 0.46037 1.00000
H62 H 0.36171 0.18241 0.96037 1.00000
H63 H 0.63829 0.68241 0.53963 1.00000
H64 H 0.63829 0.81759 0.03963 1.00000
H65 H 0.46391 0.20075 0.52415 1.00000
H66 H 0.46391 0.29925 0.02415 1.00000
H67 H 0.53609 0.79925 0.47585 1.00000
H68 H 0.53609 0.70075 0.97585 1.00000
H69 H 0.44420 0.21657 0.41011 1.00000
H70 H 0.44420 0.28343 0.91011 1.00000
H71 H 0.55580 0.78343 0.58989 1.00000
H72 H 0.55580 0.71657 0.08989 1.00000
H73 H 0.85787 0.98506 0.58275 1.00000
H74 H 0.85787 0.51494 0.08275 1.00000
H75 H 0.14213 0.01494 0.41725 1.00000
H76 H 0.14213 0.48506 0.91725 1.00000
H77 H 0.83712 0.10109 0.51150 1.00000
H78 H 0.83712 0.39891 0.01150 1.00000
H79 H 0.16288 0.89891 0.48850 1.00000
H80 H 0.16288 0.60109 0.98850 1.00000
H81 H 0.66170 0.02314 0.50325 1.00000
H82 H 0.66170 0.47686 0.00325 1.00000
H83 H 0.33830 0.97686 0.49675 1.00000
H84 H 0.33830 0.52314 0.99675 1.00000
H85 H 0.56888 0.02637 0.62881 1.00000
H86 H 0.56888 0.47363 0.12881 1.00000
H87 H 0.43112 0.97363 0.37119 1.00000
H88 H 0.43112 0.52637 0.87119 1.00000
H89 H 0.66801 0.11511 0.72216 1.00000
H90 H 0.66801 0.38489 0.22216 1.00000
H91 H 0.33199 0.88489 0.27784 1.00000
H92 H 0.33199 0.61511 0.77784 1.00000
H93 H 0.77008 0.99551 0.70710 1.00000
H94 H 0.77008 0.50449 0.20710 1.00000
H95 H 0.22992 0.00449 0.29290 1.00000
H96 H 0.22992 0.49551 0.79290 1.00000
C1 C 0.62428 0.35560 0.73850 1.00000
C2 C 0.62428 0.14440 0.23850 1.00000
C3 C 0.37572 0.64440 0.26150 1.00000
C4 C 0.37572 0.85560 0.76150 1.00000
C5 C 0.89152 0.27704 0.82219 1.00000
C6 C 0.89152 0.22296 0.32219 1.00000
C7 C 0.10848 0.72296 0.17781 1.00000
C8 C 0.10848 0.77704 0.67781 1.00000
C9 C 0.09797 0.32064 0.56596 1.00000
C10 C 0.09797 0.17936 0.06596 1.00000
C11 C 0.90203 0.67936 0.43404 1.00000
C12 C 0.90203 0.82064 0.93404 1.00000
C13 C 0.14153 0.17831 0.67620 1.00000
C14 C 0.14153 0.32169 0.17620 1.00000
C15 C 0.85847 0.82169 0.32380 1.00000
C16 C 0.85847 0.67831 0.82380 1.00000
C17 C 0.61459 0.40321 0.43757 1.00000
C18 C 0.61459 0.09679 0.93757 1.00000
C19 C 0.38541 0.59679 0.56243 1.00000
C20 C 0.38541 0.90321 0.06243 1.00000
C21 C 0.46532 0.26074 0.47377 1.00000
C22 C 0.46532 0.23926 0.97377 1.00000
C23 C 0.53468 0.73926 0.52623 1.00000
C24 C 0.53468 0.76074 0.02623 1.00000
C25 C 0.77979 0.05611 0.55072 1.00000
C26 C 0.77979 0.44389 0.05072 1.00000
C27 C 0.22021 0.94389 0.44928 1.00000
C28 C 0.22021 0.55611 0.94928 1.00000
C29 C 0.68771 0.06326 0.67171 1.00000
C30 C 0.68771 0.43674 0.17171 1.00000
C31 C 0.31229 0.93674 0.32829 1.00000
C32 C 0.31229 0.56326 0.82829 1.00000
N1 N 0.76872 0.30399 0.73429 1.00000
N2 N 0.76872 0.19601 0.23429 1.00000
N3 N 0.23128 0.69601 0.26571 1.00000
N4 N 0.23128 0.80399 0.76571 1.00000
N5 N 0.02679 0.25845 0.61906 1.00000
N6 N 0.02679 0.24155 0.11906 1.00000
N7 N 0.97321 0.74155 0.38094 1.00000
N8 N 0.97321 0.75845 0.88094 1.00000
N9 N 0.61966 0.32095 0.50435 1.00000
N10 N 0.61966 0.17905 0.00435 1.00000
N11 N 0.38034 0.67905 0.49565 1.00000
N12 N 0.38034 0.82095 0.99565 1.00000
N13 N 0.75649 0.12651 0.61808 1.00000
N14 N 0.75649 0.37349 0.11808 1.00000
N15 N 0.24351 0.87349 0.38192 1.00000
N16 N 0.24351 0.62651 0.88192 1.00000
Cl1 Cl 0.87759 0.48967 0.63174 1.00000
Cl2 Cl 0.87759 0.01033 0.13174 1.00000
Cl3 Cl 0.12241 0.51033 0.36826 1.00000
Cl4 Cl 0.12241 0.98967 0.86826 1.00000
