RbTa(BO3)2

Alexandria ALEX

Alex-ID: agm005258386 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

RbTa(BO3)2

Alex-ID

agm005258386

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

292.53

Å³

晶胞参数 a

3.9484

晶胞参数 b

7.5753

晶胞参数 c

9.7801

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

RbTa(BO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.0155

eV/atom

校正后总能量

-172.1587

原始总能量

-163.7312

电子结构

间接带隙

3.4696

直接带隙

3.6897

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_124_spg31

分解产物

RbTa(BO3)2

计算时间

2023-05-08 00:21:37.957488

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: agm005258386).

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 agm005258386
data_agm005258386
_cell_length_a     3.94840
_cell_length_b     7.57532
_cell_length_c     9.78013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.52735
_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
  Rb1 Rb 0.53409 0.00000 0.39004 1.00000
  Rb2 Rb 0.46591 0.50000 0.89004 1.00000
  Ta1 Ta 0.88335 0.00000 0.99796 1.00000
  Ta2 Ta 0.11665 0.50000 0.49796 1.00000
  B1 B 0.98939 0.66460 0.21025 1.00000
  B2 B 0.01061 0.83540 0.71025 1.00000
  B3 B 0.01061 0.16460 0.71025 1.00000
  B4 B 0.98939 0.33540 0.21025 1.00000
  O1 O 0.92077 0.81964 0.84419 1.00000
  O2 O 0.07923 0.68036 0.34419 1.00000
  O3 O 0.07923 0.31964 0.34419 1.00000
  O4 O 0.92077 0.18036 0.84419 1.00000
  O5 O 0.03165 0.00000 0.64351 1.00000
  O6 O 0.96835 0.50000 0.14351 1.00000
  O7 O 0.40922 0.00000 0.99799 1.00000
  O8 O 0.59078 0.50000 0.49799 1.00000
  O9 O 0.90947 0.80942 0.13450 1.00000
  O10 O 0.09053 0.69058 0.63450 1.00000
  O11 O 0.09053 0.30942 0.63450 1.00000
  O12 O 0.90947 0.19058 0.13450 1.00000

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