KRe3Os3(Se4Cl3)2

Alexandria ALEX

Alex-ID: agm005288604 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KRe3Os3(Se4Cl3)2

Alex-ID

agm005288604

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

2,470.08

Å³

晶胞参数 a

13.4830

晶胞参数 b

13.5134

晶胞参数 c

13.5569

α 角

90.02

β 角

90.04

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

KRe3Os3(Se4Cl3)2

4.00 · 4.8%

12.00 · 14.3%

32.00 · 38.1%

24.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8167

eV/atom

校正后总能量

-498.9340

原始总能量

-498.9340

电子结构

间接带隙

1.3865

直接带隙

1.3871

费米能级态密度

-0.0024

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3D6E8_0_spg1

分解产物

KRe3Os3(Se4Cl3)2

计算时间

2023-04-28 22:50:53.876669

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: agm005288604).

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 agm005288604
data_agm005288604
_cell_length_a     13.48299
_cell_length_b     13.51343
_cell_length_c     13.55687
_cell_angle_alpha  90.01541
_cell_angle_beta   90.04315
_cell_angle_gamma  89.98660
_cell_volume       2470.08009
_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
  K1 K 0.99984 0.00107 0.99726 1.00000
  K2 K 0.50223 0.49965 0.99821 1.00000
  K3 K 0.50276 0.00032 0.50011 1.00000
  K4 K 0.99835 0.49938 0.49977 1.00000
  Re1 Re 0.87175 0.53882 0.96998 1.00000
  Re2 Re 0.62967 0.96208 0.97025 1.00000
  Re3 Re 0.53096 0.13070 0.96292 1.00000
  Re4 Re 0.97050 0.37025 0.96254 1.00000
  Re5 Re 0.04024 0.52838 0.87140 1.00000
  Re6 Re 0.46113 0.97243 0.87159 1.00000
  Re7 Re 0.52775 0.37140 0.53879 1.00000
  Re8 Re 0.62674 0.53908 0.52982 1.00000
  Re9 Re 0.87167 0.95980 0.52852 1.00000
  Re10 Re 0.13006 0.03749 0.47004 1.00000
  Re11 Re 0.36835 0.46148 0.47075 1.00000
  Re12 Re 0.03102 0.86970 0.46109 1.00000
  Os1 Os 0.45839 0.53113 0.62980 1.00000
  Os2 Os 0.03950 0.96986 0.62952 1.00000
  Os3 Os 0.97042 0.12809 0.53783 1.00000
  Os4 Os 0.46730 0.62975 0.46172 1.00000
  Os5 Os 0.96198 0.02953 0.36969 1.00000
  Os6 Os 0.53614 0.47113 0.37022 1.00000
  Os7 Os 0.96269 0.47103 0.13005 1.00000
  Os8 Os 0.53879 0.02989 0.13035 1.00000
  Os9 Os 0.03190 0.62900 0.03930 1.00000
  Os10 Os 0.46950 0.87196 0.03955 1.00000
  Os11 Os 0.37069 0.03989 0.03165 1.00000
  Os12 Os 0.13075 0.46115 0.03168 1.00000
  Se1 Se 0.19111 0.61387 0.94321 1.00000
  Se2 Se 0.31024 0.88701 0.94330 1.00000
  Se3 Se 0.94436 0.68961 0.88587 1.00000
  Se4 Se 0.55700 0.81112 0.88628 1.00000
  Se5 Se 0.36652 0.13490 0.87090 1.00000
  Se6 Se 0.13514 0.36602 0.87099 1.00000
  Se7 Se 0.61560 0.06093 0.81115 1.00000
  Se8 Se 0.88555 0.44012 0.81087 1.00000
  Se9 Se 0.88593 0.05741 0.68792 1.00000
  Se10 Se 0.61176 0.44322 0.69013 1.00000
  Se11 Se 0.13157 0.13158 0.63264 1.00000
  Se12 Se 0.36551 0.36919 0.63415 1.00000
  Se13 Se 0.55419 0.68972 0.61536 1.00000
  Se14 Se 0.94391 0.81020 0.61608 1.00000
  Se15 Se 0.30882 0.61631 0.55948 1.00000
  Se16 Se 0.18999 0.88413 0.56060 1.00000
  Se17 Se 0.81221 0.11462 0.43962 1.00000
  Se18 Se 0.68656 0.38540 0.43954 1.00000
  Se19 Se 0.05753 0.18818 0.38451 1.00000
  Se20 Se 0.44050 0.31160 0.38372 1.00000
  Se21 Se 0.62845 0.63279 0.36703 1.00000
  Se22 Se 0.86916 0.86758 0.36489 1.00000
  Se23 Se 0.11513 0.94120 0.30983 1.00000
  Se24 Se 0.38304 0.55916 0.31137 1.00000
  Se25 Se 0.38494 0.94253 0.18910 1.00000
  Se26 Se 0.11637 0.55859 0.18906 1.00000
  Se27 Se 0.86967 0.63299 0.13207 1.00000
  Se28 Se 0.63189 0.86798 0.13233 1.00000
  Se29 Se 0.44214 0.18903 0.11747 1.00000
  Se30 Se 0.05938 0.31190 0.11718 1.00000
  Se31 Se 0.69023 0.11518 0.06104 1.00000
  Se32 Se 0.81129 0.38560 0.06056 1.00000
  Cl1 Cl 0.79439 0.91364 0.92385 1.00000
  Cl2 Cl 0.70686 0.58767 0.92449 1.00000
  Cl3 Cl 0.57466 0.29462 0.91071 1.00000
  Cl4 Cl 0.92705 0.20630 0.90985 1.00000
  Cl5 Cl 0.09098 0.92833 0.79405 1.00000
  Cl6 Cl 0.40797 0.56965 0.79527 1.00000
  Cl7 Cl 0.08831 0.56578 0.70504 1.00000
  Cl8 Cl 0.41323 0.93459 0.70543 1.00000
  Cl9 Cl 0.56947 0.20619 0.58929 1.00000
  Cl10 Cl 0.92869 0.29283 0.58829 1.00000
  Cl11 Cl 0.79286 0.58747 0.57079 1.00000
  Cl12 Cl 0.70680 0.90543 0.56695 1.00000
  Cl13 Cl 0.29623 0.08597 0.42873 1.00000
  Cl14 Cl 0.20344 0.40758 0.43102 1.00000
  Cl15 Cl 0.42638 0.79495 0.41129 1.00000
  Cl16 Cl 0.07210 0.70393 0.41083 1.00000
  Cl17 Cl 0.59263 0.07066 0.29381 1.00000
  Cl18 Cl 0.90883 0.43020 0.29316 1.00000
  Cl19 Cl 0.58685 0.42869 0.20593 1.00000
  Cl20 Cl 0.91242 0.06864 0.20424 1.00000
  Cl21 Cl 0.07106 0.79497 0.08691 1.00000
  Cl22 Cl 0.43038 0.70604 0.08741 1.00000
  Cl23 Cl 0.29620 0.40911 0.07059 1.00000
  Cl24 Cl 0.20542 0.09267 0.06945 1.00000

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