Ba8Tb4Ni(WO8)3

Alexandria ALEX

Alex-ID: agm011027403 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ba8Tb4Ni(WO8)3

Alex-ID

agm011027403

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

624.45

Å³

晶胞参数 a

10.4824

晶胞参数 b

10.4824

晶胞参数 c

10.4824

α 角

131.95

β 角

131.95

γ 角

70.31

组成

元素组成（原子分数）

组成信息

化学式

Ba8Tb4Ni(WO8)3

8.00 · 20.0%

4.00 · 10.0%

1.00 · 2.5%

3.00 · 7.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0157

eV/atom

形成能

-3.0614

eV/atom

校正后总能量

-320.0060

原始总能量

-287.9341

电子结构

间接带隙

1.3871

直接带隙

1.9020

费米能级态密度

-0.0006

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C4D8E24_1_spg87

分解产物

Ba3Tb2WO9 Ba2NiWO6

计算时间

2024-10-31 10:39:35.086291

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: agm011027403).

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 agm011027403
data_agm011027403
_cell_length_a     10.48239
_cell_length_b     10.48239
_cell_length_c     10.48239
_cell_angle_alpha  131.94744
_cell_angle_beta   131.94744
_cell_angle_gamma  70.31205
_cell_volume       624.44651
_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
  Ba1 Ba 0.88491 0.34897 0.00000 1.00000
  Ba2 Ba 0.65103 0.65103 0.53594 1.00000
  Ba3 Ba 0.34897 0.88491 0.00000 1.00000
  Ba4 Ba 0.11509 0.11509 0.46406 1.00000
  Ba5 Ba 0.11509 0.65103 0.00000 1.00000
  Ba6 Ba 0.88491 0.88491 0.53594 1.00000
  Ba7 Ba 0.65103 0.11509 0.00000 1.00000
  Ba8 Ba 0.34897 0.34897 0.46406 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.74551 0.74551 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.25449 0.25449 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  W1 W 0.75000 0.25000 0.50000 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
  W3 W 0.25000 0.75000 0.50000 1.00000
  O1 O 0.00000 0.24515 0.24515 1.00000
  O2 O 0.74916 0.47898 0.72982 1.00000
  O3 O 0.50000 0.73074 0.23074 1.00000
  O4 O 0.25084 0.98066 0.72982 1.00000
  O5 O 0.86497 0.36497 0.50000 1.00000
  O6 O 0.61304 0.61304 0.00000 1.00000
  O7 O 0.36497 0.86497 0.50000 1.00000
  O8 O 0.12827 0.12827 0.00000 1.00000
  O9 O 0.26926 0.50000 0.76926 1.00000
  O10 O 0.01934 0.74916 0.27018 1.00000
  O11 O 0.75485 0.00000 0.75485 1.00000
  O12 O 0.52102 0.25084 0.27018 1.00000
  O13 O 0.00000 0.75485 0.75485 1.00000
  O14 O 0.74916 0.01934 0.27018 1.00000
  O15 O 0.50000 0.26926 0.76926 1.00000
  O16 O 0.25084 0.52102 0.27018 1.00000
  O17 O 0.13503 0.63503 0.50000 1.00000
  O18 O 0.87173 0.87173 0.00000 1.00000
  O19 O 0.63503 0.13503 0.50000 1.00000
  O20 O 0.38696 0.38696 0.00000 1.00000
  O21 O 0.73074 0.50000 0.23074 1.00000
  O22 O 0.47898 0.74916 0.72982 1.00000
  O23 O 0.24515 0.00000 0.24515 1.00000
  O24 O 0.98066 0.25084 0.72982 1.00000

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