Cs2BaTa6(I5O)3

Alexandria ALEX

Alex-ID: agm010874288 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs2BaTa6(I5O)3

Alex-ID

agm010874288

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,936.05

Å³

晶胞参数 a

10.5926

晶胞参数 b

10.5926

晶胞参数 c

19.8935

α 角

90.08

β 角

90.08

γ 角

119.85

组成

元素组成（原子分数）

组成信息

化学式

Cs2BaTa6(I5O)3

4.00 · 7.4%

2.00 · 3.7%

12.00 · 22.2%

30.00 · 55.6%

6.00 · 11.1%

能量与稳定性

凸包上方能量

0.0328

eV/atom

形成能

-1.1836

eV/atom

校正后总能量

-289.6711

原始总能量

-285.4574

电子结构

间接带隙

0.3232

直接带隙

0.3467

费米能级态密度

4.5741

总磁矩

1.9735

μB

其他信息

原型 ID

AB2C3D6E15_0_spg15

分解产物

CsBa2I5 Ta3I7 CsI Ta2O5 Ta

计算时间

2024-09-22 02:32:44.227538

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: agm010874288).

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 agm010874288
data_agm010874288
_cell_length_a     10.59260
_cell_length_b     10.59260
_cell_length_c     19.89353
_cell_angle_alpha  90.07691
_cell_angle_beta   90.07691
_cell_angle_gamma  119.84635
_cell_volume       1936.05099
_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
  Cs1 Cs 0.66627 0.34028 0.46380 1.00000
  Cs2 Cs 0.34028 0.66627 0.96380 1.00000
  Cs3 Cs 0.33373 0.65972 0.53620 1.00000
  Cs4 Cs 0.65972 0.33373 0.03620 1.00000
  Ba1 Ba 0.67337 0.32663 0.75000 1.00000
  Ba2 Ba 0.32663 0.67337 0.25000 1.00000
  Ta1 Ta 0.84079 0.01752 0.80941 1.00000
  Ta2 Ta 0.98367 0.81860 0.81338 1.00000
  Ta3 Ta 0.16586 0.15256 0.80757 1.00000
  Ta4 Ta 0.01752 0.84079 0.30941 1.00000
  Ta5 Ta 0.15256 0.16586 0.30757 1.00000
  Ta6 Ta 0.81860 0.98367 0.31338 1.00000
  Ta7 Ta 0.15921 0.98248 0.19059 1.00000
  Ta8 Ta 0.01633 0.18140 0.18662 1.00000
  Ta9 Ta 0.83414 0.84744 0.19243 1.00000
  Ta10 Ta 0.98248 0.15921 0.69059 1.00000
  Ta11 Ta 0.84744 0.83414 0.69243 1.00000
  Ta12 Ta 0.18140 0.01633 0.68662 1.00000
  I1 I 0.21795 0.01764 0.40959 1.00000
  I2 I 0.98443 0.20307 0.40996 1.00000
  I3 I 0.79862 0.78183 0.41094 1.00000
  I4 I 0.01764 0.21795 0.90959 1.00000
  I5 I 0.78183 0.79862 0.91094 1.00000
  I6 I 0.20307 0.98443 0.90996 1.00000
  I7 I 0.78205 0.98236 0.59041 1.00000
  I8 I 0.01557 0.79693 0.59004 1.00000
  I9 I 0.20138 0.21817 0.58906 1.00000
  I10 I 0.98236 0.78205 0.09041 1.00000
  I11 I 0.21817 0.20138 0.08906 1.00000
  I12 I 0.79693 0.01557 0.09004 1.00000
  I13 I 0.61344 0.06409 0.88232 1.00000
  I14 I 0.93738 0.54765 0.88306 1.00000
  I15 I 0.44693 0.38232 0.87832 1.00000
  I16 I 0.06409 0.61344 0.38232 1.00000
  I17 I 0.38232 0.44693 0.37832 1.00000
  I18 I 0.54765 0.93738 0.38306 1.00000
  I19 I 0.38656 0.93591 0.11768 1.00000
  I20 I 0.06262 0.45235 0.11694 1.00000
  I21 I 0.55307 0.61768 0.12168 1.00000
  I22 I 0.93591 0.38656 0.61768 1.00000
  I23 I 0.61768 0.55307 0.62168 1.00000
  I24 I 0.45235 0.06262 0.61694 1.00000
  I25 I 0.41334 0.20790 0.24936 1.00000
  I26 I 0.79108 0.20892 0.25000 1.00000
  I27 I 0.79210 0.58666 0.25064 1.00000
  I28 I 0.20790 0.41334 0.74936 1.00000
  I29 I 0.58666 0.79210 0.75064 1.00000
  I30 I 0.20892 0.79108 0.75000 1.00000
  O1 O 0.15356 0.31797 0.24956 1.00000
  O2 O 0.68203 0.84644 0.25044 1.00000
  O3 O 0.16322 0.83678 0.25000 1.00000
  O4 O 0.31797 0.15356 0.74956 1.00000
  O5 O 0.83678 0.16322 0.75000 1.00000
  O6 O 0.84644 0.68203 0.75044 1.00000

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