Ba6Cu2Hg(GeSe4)4

Alexandria ALEX

Alex-ID: agm010914656 · 空间群: I-42d (#122)

Alexandria Database API

基础信息

化学式

Ba6Cu2Hg(GeSe4)4

Alex-ID

agm010914656

元素数

位点数

空间群

I-42d (#122)

晶系

tetragonal

体积

1,753.46

Å³

晶胞参数 a

13.1578

晶胞参数 b

13.1578

晶胞参数 c

13.1578

α 角

109.17

β 角

109.17

γ 角

110.08

组成

元素组成（原子分数）

组成信息

化学式

Ba6Cu2Hg(GeSe4)4

12.00 · 20.7%

4.00 · 6.9%

2.00 · 3.4%

8.00 · 13.8%

32.00 · 55.2%

能量与稳定性

凸包上方能量

0.0037

eV/atom

形成能

-1.0400

eV/atom

校正后总能量

-249.3904

原始总能量

-249.3904

电子结构

间接带隙

0.9386

直接带隙

0.9386

费米能级态密度

-0.3394

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D6E16_6_spg122

分解产物

Ba2Ge2Se5 Ba2GeSe4 Cu3GeSe4 HgSe

计算时间

2024-12-24 04:21:52

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: agm010914656).

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 agm010914656
data_agm010914656
_cell_length_a     13.15784
_cell_length_b     13.15784
_cell_length_c     13.15784
_cell_angle_alpha  109.16687
_cell_angle_beta   109.16687
_cell_angle_gamma  110.08165
_cell_volume       1753.45609
_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 0.88839 0.38839 0.50000 1.00000
  Ba2 Ba 0.12500 0.88306 0.25806 1.00000
  Ba3 Ba 0.11694 0.37500 0.24194 1.00000
  Ba4 Ba 0.12500 0.59790 0.97290 1.00000
  Ba5 Ba 0.13306 0.87500 0.75806 1.00000
  Ba6 Ba 0.61161 0.11161 0.50000 1.00000
  Ba7 Ba 0.40210 0.37500 0.52710 1.00000
  Ba8 Ba 0.62500 0.86694 0.74194 1.00000
  Ba9 Ba 0.36161 0.36161 0.00000 1.00000
  Ba10 Ba 0.84790 0.87500 0.47290 1.00000
  Ba11 Ba 0.63839 0.63839 0.00000 1.00000
  Ba12 Ba 0.62500 0.15210 0.02710 1.00000
  Cu1 Cu 0.12500 0.25029 0.62529 1.00000
  Cu2 Cu 0.50029 0.87500 0.12529 1.00000
  Cu3 Cu 0.62500 0.49971 0.37471 1.00000
  Cu4 Cu 0.74971 0.37500 0.87471 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.87635 0.07828 0.25614 1.00000
  Ge2 Ge 0.87021 0.57214 0.24386 1.00000
  Ge3 Ge 0.92172 0.17786 0.79807 1.00000
  Ge4 Ge 0.37979 0.12365 0.20193 1.00000
  Ge5 Ge 0.37365 0.12979 0.70193 1.00000
  Ge6 Ge 0.42786 0.67172 0.29807 1.00000
  Ge7 Ge 0.32828 0.62635 0.75614 1.00000
  Ge8 Ge 0.82214 0.62021 0.74386 1.00000
  Se1 Se 0.87746 0.89601 0.24309 1.00000
  Se2 Se 0.18497 0.11643 0.69794 1.00000
  Se3 Se 0.04021 0.76723 0.43213 1.00000
  Se4 Se 0.91863 0.18097 0.61493 1.00000
  Se5 Se 0.88437 0.40292 0.25691 1.00000
  Se6 Se 0.91490 0.98277 0.77299 1.00000
  Se7 Se 0.88357 0.58151 0.06854 1.00000
  Se8 Se 0.01723 0.79021 0.93213 1.00000
  Se9 Se 0.06503 0.26297 0.43146 1.00000
  Se10 Se 0.39192 0.95979 0.72701 1.00000
  Se11 Se 0.23277 0.66490 0.27299 1.00000
  Se12 Se 0.33510 0.60808 0.56787 1.00000
  Se13 Se 0.36643 0.93497 0.19794 1.00000
  Se14 Se 0.36563 0.12254 0.01855 1.00000
  Se15 Se 0.10399 0.34708 0.98145 1.00000
  Se16 Se 0.14601 0.62746 0.74309 1.00000
  Se17 Se 0.20979 0.14192 0.22701 1.00000
  Se18 Se 0.41849 0.48703 0.30206 1.00000
  Se19 Se 0.59708 0.85399 0.48145 1.00000
  Se20 Se 0.37254 0.11563 0.51855 1.00000
  Se21 Se 0.43097 0.66863 0.11493 1.00000
  Se22 Se 0.69630 0.08137 0.26234 1.00000
  Se23 Se 0.51297 0.81503 0.93146 1.00000
  Se24 Se 0.33137 0.44630 0.76234 1.00000
  Se25 Se 0.56604 0.30370 0.38507 1.00000
  Se26 Se 0.68396 0.56903 0.23766 1.00000
  Se27 Se 0.81903 0.43396 0.73766 1.00000
  Se28 Se 0.83151 0.63357 0.56854 1.00000
  Se29 Se 0.85808 0.08510 0.06787 1.00000
  Se30 Se 0.55370 0.31604 0.88507 1.00000
  Se31 Se 0.65292 0.63437 0.75691 1.00000
  Se32 Se 0.73703 0.16849 0.80206 1.00000

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