Cu29(Ag6As7)2

Alexandria ALEX

Alex-ID: agm006232964 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Cu29(Ag6As7)2

Alex-ID

agm006232964

元素数

位点数

110

空间群

P1 (#1)

晶系

triclinic

体积

1,675.68

Å³

晶胞参数 a

11.8892

晶胞参数 b

11.8854

晶胞参数 c

11.8584

α 角

90.20

β 角

90.06

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Cu29(Ag6As7)2

24.00 · 21.8%

28.00 · 25.5%

58.00 · 52.7%

能量与稳定性

凸包上方能量

0.0653

eV/atom

形成能

0.0653

eV/atom

校正后总能量

-432.7069

原始总能量

-432.7069

电子结构

间接带隙

0.0000

直接带隙

0.0062

费米能级态密度

14.5471

总磁矩

0.0000

μB

其他信息

原型 ID

A12B14C29_0_spg1

分解产物

Cu Ag As

计算时间

2024-11-09 19:28:15

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: agm006232964).

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 agm006232964
data_agm006232964
_cell_length_a     11.88921
_cell_length_b     11.88541
_cell_length_c     11.85840
_cell_angle_alpha  90.20357
_cell_angle_beta   90.06117
_cell_angle_gamma  89.99107
_cell_volume       1675.67608
_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
  Ag1 Ag 0.00347 0.99723 0.82045 1.00000
  Ag2 Ag 0.99795 0.82064 0.00332 1.00000
  Ag3 Ag 0.00509 0.68293 0.49588 1.00000
  Ag4 Ag 0.17872 0.99709 0.99861 1.00000
  Ag5 Ag 0.17982 0.50019 0.49977 1.00000
  Ag6 Ag 0.31741 0.49919 0.00075 1.00000
  Ag7 Ag 0.31550 0.00432 0.50453 1.00000
  Ag8 Ag 0.49910 0.49955 0.82492 1.00000
  Ag9 Ag 0.49790 0.82995 0.50141 1.00000
  Ag10 Ag 0.49897 0.17838 0.50066 1.00000
  Ag11 Ag 0.49968 0.50007 0.17471 1.00000
  Ag12 Ag 0.49872 0.68084 0.00002 1.00000
  Ag13 Ag 0.49841 0.00191 0.32059 1.00000
  Ag14 Ag 0.49834 0.31765 0.00030 1.00000
  Ag15 Ag 0.49381 0.00438 0.68228 1.00000
  Ag16 Ag 0.67956 0.49885 0.99850 1.00000
  Ag17 Ag 0.67873 0.00222 0.50032 1.00000
  Ag18 Ag 0.83162 0.50190 0.49799 1.00000
  Ag19 Ag 0.82354 0.00133 0.99848 1.00000
  Ag20 Ag 0.00232 0.17640 0.00041 1.00000
  Ag21 Ag 0.00274 0.31950 0.49888 1.00000
  Ag22 Ag 0.00623 0.50326 0.31772 1.00000
  Ag23 Ag 0.00193 0.50080 0.67916 1.00000
  Ag24 Ag 0.99960 0.99824 0.18015 1.00000
  As1 As 0.00051 0.99913 0.49997 1.00000
  As2 As 0.99099 0.23960 0.75848 1.00000
  As3 As 0.99854 0.74942 0.25016 1.00000
  As4 As 0.01066 0.75878 0.76139 1.00000
  As5 As 0.24256 0.24104 0.01048 1.00000
  As6 As 0.23937 0.00913 0.24201 1.00000
  As7 As 0.25067 0.99752 0.74848 1.00000
  As8 As 0.23838 0.75741 0.99088 1.00000
  As9 As 0.25878 0.24293 0.51071 1.00000
  As10 As 0.24218 0.50850 0.25929 1.00000
  As11 As 0.25140 0.49646 0.74921 1.00000
  As12 As 0.24249 0.74078 0.48994 1.00000
  As13 As 0.50231 0.50112 0.49997 1.00000
  As14 As 0.49607 0.99921 0.99967 1.00000
  As15 As 0.50146 0.25146 0.24871 1.00000
  As16 As 0.48998 0.24259 0.74142 1.00000
  As17 As 0.49609 0.74966 0.25175 1.00000
  As18 As 0.50070 0.75197 0.74912 1.00000
  As19 As 0.75046 0.25128 0.49644 1.00000
  As20 As 0.75041 0.49798 0.24900 1.00000
  As21 As 0.74878 0.50166 0.75095 1.00000
  As22 As 0.74958 0.75116 0.50308 1.00000
  As23 As 0.75835 0.24089 0.98737 1.00000
  As24 As 0.75906 0.98943 0.23843 1.00000
  As25 As 0.75998 0.01159 0.76022 1.00000
  As26 As 0.75899 0.76146 0.01131 1.00000
  As27 As 0.01224 0.24121 0.24143 1.00000
  As28 As 0.00028 0.49947 0.00034 1.00000
  Cu1 Cu 0.11979 0.12025 0.38123 1.00000
  Cu2 Cu 0.12057 0.37947 0.12242 1.00000
  Cu3 Cu 0.12476 0.11734 0.61947 1.00000
  Cu4 Cu 0.11718 0.61858 0.12568 1.00000
  Cu5 Cu 0.11826 0.37798 0.88189 1.00000
  Cu6 Cu 0.11693 0.87439 0.38117 1.00000
  Cu7 Cu 0.11960 0.61889 0.87998 1.00000
  Cu8 Cu 0.11848 0.88124 0.62509 1.00000
  Cu9 Cu 0.17350 0.32883 0.33937 1.00000
  Cu10 Cu 0.15964 0.32649 0.67248 1.00000
  Cu11 Cu 0.16890 0.66799 0.66756 1.00000
  Cu12 Cu 0.16978 0.16611 0.83133 1.00000
  Cu13 Cu 0.16746 0.82950 0.17075 1.00000
  Cu14 Cu 0.32645 0.67053 0.15989 1.00000
  Cu15 Cu 0.33235 0.66709 0.83215 1.00000
  Cu16 Cu 0.32693 0.82769 0.66089 1.00000
  Cu17 Cu 0.33194 0.16863 0.33321 1.00000
  Cu18 Cu 0.32892 0.33921 0.17242 1.00000
  Cu19 Cu 0.32793 0.32654 0.84055 1.00000
  Cu20 Cu 0.32694 0.84237 0.33080 1.00000
  Cu21 Cu 0.38175 0.38171 0.38177 1.00000
  Cu22 Cu 0.37940 0.37885 0.62185 1.00000
  Cu23 Cu 0.37823 0.62220 0.37821 1.00000
  Cu24 Cu 0.38144 0.61953 0.61868 1.00000
  Cu25 Cu 0.37736 0.12128 0.12112 1.00000
  Cu26 Cu 0.37964 0.11727 0.87449 1.00000
  Cu27 Cu 0.37708 0.88112 0.11940 1.00000
  Cu28 Cu 0.37163 0.88050 0.87786 1.00000
  Cu29 Cu 0.61880 0.11799 0.11702 1.00000
  Cu30 Cu 0.61813 0.11918 0.88036 1.00000
  Cu31 Cu 0.61788 0.88038 0.11991 1.00000
  Cu32 Cu 0.61893 0.88260 0.88229 1.00000
  Cu33 Cu 0.62352 0.37900 0.37648 1.00000
  Cu34 Cu 0.61975 0.38087 0.61894 1.00000
  Cu35 Cu 0.62036 0.62029 0.38054 1.00000
  Cu36 Cu 0.62313 0.62423 0.62306 1.00000
  Cu37 Cu 0.67282 0.15934 0.32578 1.00000
  Cu38 Cu 0.67300 0.32682 0.15798 1.00000
  Cu39 Cu 0.66734 0.16876 0.66738 1.00000
  Cu40 Cu 0.65986 0.32876 0.82790 1.00000
  Cu41 Cu 0.66670 0.66754 0.16758 1.00000
  Cu42 Cu 0.66686 0.83312 0.33303 1.00000
  Cu43 Cu 0.67164 0.67363 0.84140 1.00000
  Cu44 Cu 0.67070 0.84428 0.67280 1.00000
  Cu45 Cu 0.83271 0.16854 0.16695 1.00000
  Cu46 Cu 0.83078 0.83143 0.83128 1.00000
  Cu47 Cu 0.84351 0.32870 0.32658 1.00000
  Cu48 Cu 0.83335 0.33337 0.66643 1.00000
  Cu49 Cu 0.83144 0.66920 0.33151 1.00000
  Cu50 Cu 0.84253 0.67207 0.67204 1.00000
  Cu51 Cu 0.88232 0.11832 0.37948 1.00000
  Cu52 Cu 0.87987 0.11996 0.61942 1.00000
  Cu53 Cu 0.88188 0.37900 0.11677 1.00000
  Cu54 Cu 0.87807 0.37851 0.87928 1.00000
  Cu55 Cu 0.88153 0.62558 0.11894 1.00000
  Cu56 Cu 0.88141 0.88095 0.37448 1.00000
  Cu57 Cu 0.88105 0.61946 0.88220 1.00000
  Cu58 Cu 0.88090 0.88290 0.62047 1.00000

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