Ta6Te3S

Alexandria ALEX

Alex-ID: agm005255122 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ta6Te3S

Alex-ID

agm005255122

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,424.41

Å³

晶胞参数 a

10.1572

晶胞参数 b

10.3809

晶胞参数 c

13.9071

α 角

79.42

β 角

81.56

γ 角

85.96

组成

元素组成（原子分数）

组成信息

化学式

Ta6Te3S

36.00 · 60.0%

18.00 · 30.0%

6.00 · 10.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4613

eV/atom

校正后总能量

-535.6857

原始总能量

-531.7049

电子结构

间接带隙

0.0000

直接带隙

0.0312

费米能级态密度

23.6575

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C6_115_spg2

分解产物

Ta6Te3S

计算时间

2023-04-20 02:16:10.730557

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255122).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005255122
data_agm005255122
_cell_length_a     10.15719
_cell_length_b     10.38092
_cell_length_c     13.90708
_cell_angle_alpha  79.41812
_cell_angle_beta   81.56363
_cell_angle_gamma  85.95874
_cell_volume       1424.41156
_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 0.23555 0.44304 0.46716 1.00000
  Ta2 Ta 0.35410 0.25173 0.03561 1.00000
  Ta3 Ta 0.26309 0.47744 0.66148 1.00000
  Ta4 Ta 0.28860 0.72039 0.47385 1.00000
  Ta5 Ta 0.36595 0.14383 0.24961 1.00000
  Ta6 Ta 0.36935 0.43493 0.19023 1.00000
  Ta7 Ta 0.38193 0.00150 0.46208 1.00000
  Ta8 Ta 0.33362 0.21620 0.79301 1.00000
  Ta9 Ta 0.43046 0.74023 0.10739 1.00000
  Ta10 Ta 0.39675 0.86986 0.27845 1.00000
  Ta11 Ta 0.35502 0.46714 0.85381 1.00000
  Ta12 Ta 0.42748 0.23457 0.56826 1.00000
  Ta13 Ta 0.50000 0.50000 0.00000 1.00000
  Ta14 Ta 0.38434 0.98153 0.69063 1.00000
  Ta15 Ta 0.47299 0.59824 0.31100 1.00000
  Ta16 Ta 0.54971 0.00915 0.09269 1.00000
  Ta17 Ta 0.39971 0.74279 0.86397 1.00000
  Ta18 Ta 0.44245 0.70626 0.64618 1.00000
  Ta19 Ta 0.50000 0.50000 0.50000 1.00000
  Ta20 Ta 0.55755 0.29374 0.35382 1.00000
  Ta21 Ta 0.60029 0.25721 0.13603 1.00000
  Ta22 Ta 0.45029 0.99085 0.90731 1.00000
  Ta23 Ta 0.52701 0.40176 0.68900 1.00000
  Ta24 Ta 0.61566 0.01847 0.30937 1.00000
  Ta25 Ta 0.57252 0.76543 0.43174 1.00000
  Ta26 Ta 0.64498 0.53286 0.14619 1.00000
  Ta27 Ta 0.60325 0.13014 0.72155 1.00000
  Ta28 Ta 0.56954 0.25977 0.89261 1.00000
  Ta29 Ta 0.66638 0.78380 0.20699 1.00000
  Ta30 Ta 0.61807 0.99850 0.53792 1.00000
  Ta31 Ta 0.63065 0.56507 0.80977 1.00000
  Ta32 Ta 0.63405 0.85617 0.75039 1.00000
  Ta33 Ta 0.71140 0.27961 0.52615 1.00000
  Ta34 Ta 0.73691 0.52256 0.33852 1.00000
  Ta35 Ta 0.64590 0.74827 0.96439 1.00000
  Ta36 Ta 0.76445 0.55696 0.53284 1.00000
  Te1 Te 0.04225 0.61404 0.57329 1.00000
  Te2 Te 0.14026 0.29617 0.18943 1.00000
  Te3 Te 0.15239 0.23955 0.64374 1.00000
  Te4 Te 0.15276 0.96926 0.37168 1.00000
  Te5 Te 0.23517 0.61556 0.03106 1.00000
  Te6 Te 0.13057 0.31627 0.92540 1.00000
  Te7 Te 0.20227 0.64002 0.28880 1.00000
  Te8 Te 0.26988 0.98276 0.09311 1.00000
  Te9 Te 0.19242 0.96183 0.85708 1.00000
  Te10 Te 0.80758 0.03817 0.14292 1.00000
  Te11 Te 0.73012 0.01724 0.90689 1.00000
  Te12 Te 0.79773 0.35998 0.71120 1.00000
  Te13 Te 0.86943 0.68373 0.07460 1.00000
  Te14 Te 0.76483 0.38444 0.96894 1.00000
  Te15 Te 0.84724 0.03074 0.62832 1.00000
  Te16 Te 0.84761 0.76045 0.35626 1.00000
  Te17 Te 0.85974 0.70383 0.81057 1.00000
  Te18 Te 0.95775 0.38596 0.42671 1.00000
  S1 S 0.23192 0.65174 0.76875 1.00000
  S2 S 0.31988 0.23921 0.40647 1.00000
  S3 S 0.24852 0.86655 0.60223 1.00000
  S4 S 0.75148 0.13345 0.39777 1.00000
  S5 S 0.68012 0.76079 0.59353 1.00000
  S6 S 0.76808 0.34826 0.23125 1.00000

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