RbH12AuC4(SO3)4

Alexandria ALEX

Alex-ID: agm005222657 · 空间群: P-42_1c (#114)

Alexandria Database API

基础信息

化学式

RbH12AuC4(SO3)4

Alex-ID

agm005222657

元素数

位点数

空间群

P-42_1c (#114)

晶系

tetragonal

体积

886.07

Å³

晶胞参数 a

9.7031

晶胞参数 b

9.7031

晶胞参数 c

9.4112

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

RbH12AuC4(SO3)4

2.00 · 2.9%

24.00 · 35.3%

2.00 · 2.9%

8.00 · 11.8%

24.00 · 35.3%

能量与稳定性

凸包上方能量

0.2437

eV/atom

形成能

-1.1128

eV/atom

校正后总能量

-387.7241

原始总能量

-365.5614

电子结构

间接带隙

2.1177

直接带隙

2.1183

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D4E12F12_3_spg114

分解产物

RbHCO3 AuS CO2 H2O CS14 C

计算时间

2023-05-30 10:23:12.065618

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: agm005222657).

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 agm005222657
data_agm005222657
_cell_length_a     9.70311
_cell_length_b     9.70311
_cell_length_c     9.41124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       886.07213
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  H1 H 0.15526 0.58404 0.76326 1.00000
  H2 H 0.34474 0.08404 0.73674 1.00000
  H3 H 0.84474 0.41596 0.76326 1.00000
  H4 H 0.65526 0.91596 0.73674 1.00000
  H5 H 0.58404 0.84474 0.23674 1.00000
  H6 H 0.08404 0.65526 0.26326 1.00000
  H7 H 0.41596 0.15526 0.23674 1.00000
  H8 H 0.91596 0.34474 0.26326 1.00000
  H9 H 0.13018 0.58035 0.95201 1.00000
  H10 H 0.36982 0.08035 0.54799 1.00000
  H11 H 0.86982 0.41965 0.95201 1.00000
  H12 H 0.63018 0.91965 0.54799 1.00000
  H13 H 0.58035 0.86982 0.04799 1.00000
  H14 H 0.08035 0.63018 0.45201 1.00000
  H15 H 0.41965 0.13018 0.04799 1.00000
  H16 H 0.91965 0.36982 0.45201 1.00000
  H17 H 0.00517 0.66674 0.83982 1.00000
  H18 H 0.49483 0.16674 0.66018 1.00000
  H19 H 0.99483 0.33326 0.83982 1.00000
  H20 H 0.50517 0.83326 0.66018 1.00000
  H21 H 0.66674 0.99483 0.16018 1.00000
  H22 H 0.16674 0.50517 0.33982 1.00000
  H23 H 0.33326 0.00517 0.16018 1.00000
  H24 H 0.83326 0.49483 0.33982 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  C1 C 0.11396 0.64039 0.85476 1.00000
  C2 C 0.38604 0.14039 0.64524 1.00000
  C3 C 0.88604 0.35961 0.85476 1.00000
  C4 C 0.61396 0.85961 0.64524 1.00000
  C5 C 0.64039 0.88604 0.14524 1.00000
  C6 C 0.14039 0.61396 0.35476 1.00000
  C7 C 0.35961 0.11396 0.14524 1.00000
  C8 C 0.85961 0.38604 0.35476 1.00000
  S1 S 0.20928 0.79551 0.86827 1.00000
  S2 S 0.29072 0.29551 0.63173 1.00000
  S3 S 0.79072 0.20449 0.86827 1.00000
  S4 S 0.70928 0.70449 0.63173 1.00000
  S5 S 0.79551 0.79072 0.13173 1.00000
  S6 S 0.29551 0.70928 0.36827 1.00000
  S7 S 0.20449 0.20928 0.13173 1.00000
  S8 S 0.70449 0.29072 0.36827 1.00000
  O1 O 0.15960 0.86283 0.01036 1.00000
  O2 O 0.34040 0.36283 0.48964 1.00000
  O3 O 0.84040 0.13717 0.01036 1.00000
  O4 O 0.65960 0.63717 0.48964 1.00000
  O5 O 0.86283 0.84040 0.98964 1.00000
  O6 O 0.36283 0.65960 0.51036 1.00000
  O7 O 0.13717 0.15960 0.98964 1.00000
  O8 O 0.63717 0.34040 0.51036 1.00000
  O9 O 0.17423 0.88384 0.74888 1.00000
  O10 O 0.32577 0.38384 0.75112 1.00000
  O11 O 0.82577 0.11616 0.74888 1.00000
  O12 O 0.67423 0.61616 0.75112 1.00000
  O13 O 0.88384 0.82577 0.25112 1.00000
  O14 O 0.38384 0.67423 0.24888 1.00000
  O15 O 0.11616 0.17423 0.25112 1.00000
  O16 O 0.61616 0.32577 0.24888 1.00000
  O17 O 0.35337 0.76088 0.88978 1.00000
  O18 O 0.14663 0.26088 0.61022 1.00000
  O19 O 0.64663 0.23912 0.88978 1.00000
  O20 O 0.85337 0.73912 0.61022 1.00000
  O21 O 0.76088 0.64663 0.11022 1.00000
  O22 O 0.26088 0.85337 0.38978 1.00000
  O23 O 0.23912 0.35337 0.11022 1.00000
  O24 O 0.73912 0.14663 0.38978 1.00000

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