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Rb2BaTa6(Br5O)3

Alexandria ALEX

Alex-ID: agm010877962 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
Rb2BaTa6(Br5O)3
Alex-ID
agm010877962
元素数
5
位点数
54
空间群
P-31c (#163)
晶系
trigonal
体积
1,574.03
ų
晶胞参数 a
9.8865
Å
晶胞参数 b
9.8865
Å
晶胞参数 c
18.5949
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2BaTa6(Br5O)3
Rb
4.00 · 7.4%
Ba
2.00 · 3.7%
Ta
12.00 · 22.2%
Br
30.00 · 55.6%
O
6.00 · 11.1%

能量与稳定性

凸包上方能量
0.0140
eV/atom
形成能
-1.5281
eV/atom
校正后总能量
-312.4021
eV
原始总能量
-308.1883
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.4448
总磁矩
2.2885
μB

其他信息

原型 ID

AB2C3D6E15_0_spg15

分解产物

Rb2Ba(TaBr3)6 Rb2(TaBr3)3 BaBr2 Ta2O5 Ta

计算时间

2024-09-13 12:49:22.773393

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: agm010877962).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010877962
data_agm010877962
_cell_length_a     9.88654
_cell_length_b     9.88654
_cell_length_c     18.59493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1574.03195
_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 0.66667 0.33333 0.52985 1.00000
  Rb2 Rb 0.33333 0.66667 0.02985 1.00000
  Rb3 Rb 0.33333 0.66667 0.47015 1.00000
  Rb4 Rb 0.66667 0.33333 0.97015 1.00000
  Ba1 Ba 0.66667 0.33333 0.25000 1.00000
  Ba2 Ba 0.33333 0.66667 0.75000 1.00000
  Ta1 Ta 0.83113 0.81686 0.18588 1.00000
  Ta2 Ta 0.98572 0.16887 0.18588 1.00000
  Ta3 Ta 0.18314 0.01428 0.18588 1.00000
  Ta4 Ta 0.01428 0.18314 0.68588 1.00000
  Ta5 Ta 0.16887 0.98572 0.68588 1.00000
  Ta6 Ta 0.81686 0.83113 0.68588 1.00000
  Ta7 Ta 0.16887 0.18314 0.81412 1.00000
  Ta8 Ta 0.01428 0.83113 0.81412 1.00000
  Ta9 Ta 0.81686 0.98572 0.81412 1.00000
  Ta10 Ta 0.98572 0.81686 0.31412 1.00000
  Ta11 Ta 0.83113 0.01428 0.31412 1.00000
  Ta12 Ta 0.18314 0.16887 0.31412 1.00000
  Br1 Br 0.21817 0.20370 0.58970 1.00000
  Br2 Br 0.98553 0.78183 0.58970 1.00000
  Br3 Br 0.79630 0.01447 0.58970 1.00000
  Br4 Br 0.01447 0.79630 0.08970 1.00000
  Br5 Br 0.78183 0.98553 0.08970 1.00000
  Br6 Br 0.20370 0.21817 0.08970 1.00000
  Br7 Br 0.78183 0.79630 0.41030 1.00000
  Br8 Br 0.01447 0.21817 0.41030 1.00000
  Br9 Br 0.20370 0.98553 0.41030 1.00000
  Br10 Br 0.98553 0.20370 0.91030 1.00000
  Br11 Br 0.21817 0.01447 0.91030 1.00000
  Br12 Br 0.79630 0.78183 0.91030 1.00000
  Br13 Br 0.60961 0.55626 0.11285 1.00000
  Br14 Br 0.94666 0.39039 0.11285 1.00000
  Br15 Br 0.44374 0.05334 0.11285 1.00000
  Br16 Br 0.05334 0.44374 0.61285 1.00000
  Br17 Br 0.39039 0.94666 0.61285 1.00000
  Br18 Br 0.55626 0.60961 0.61285 1.00000
  Br19 Br 0.39039 0.44374 0.88715 1.00000
  Br20 Br 0.05334 0.60961 0.88715 1.00000
  Br21 Br 0.55626 0.94666 0.88715 1.00000
  Br22 Br 0.94666 0.55626 0.38715 1.00000
  Br23 Br 0.60961 0.05334 0.38715 1.00000
  Br24 Br 0.44374 0.39039 0.38715 1.00000
  Br25 Br 0.41651 0.20826 0.75000 1.00000
  Br26 Br 0.79174 0.58349 0.75000 1.00000
  Br27 Br 0.79174 0.20826 0.75000 1.00000
  Br28 Br 0.20826 0.79174 0.25000 1.00000
  Br29 Br 0.58349 0.79174 0.25000 1.00000
  Br30 Br 0.20826 0.41651 0.25000 1.00000
  O1 O 0.17062 0.82938 0.75000 1.00000
  O2 O 0.65876 0.82938 0.75000 1.00000
  O3 O 0.17062 0.34124 0.75000 1.00000
  O4 O 0.34124 0.17062 0.25000 1.00000
  O5 O 0.82938 0.65876 0.25000 1.00000
  O6 O 0.82938 0.17062 0.25000 1.00000
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