Ca3AgHg7

Alexandria ALEX

Alex-ID: agm005998645 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ca3AgHg7

Alex-ID

agm005998645

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

605.50

Å³

晶胞参数 a

4.0618

晶胞参数 b

12.1466

晶胞参数 c

12.4478

α 角

90.00

β 角

90.00

γ 角

99.62

组成

元素组成（原子分数）

组成信息

化学式

Ca3AgHg7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1101

eV/atom

形成能

-0.2464

eV/atom

校正后总能量

-28.1884

原始总能量

-28.1884

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.8494

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_170_spg63

分解产物

Ca2Ag7 Ca3Hg4 CaHg3

计算时间

2023-08-11 16:11:32.958344

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: agm005998645).

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 agm005998645
data_agm005998645
_cell_length_a     4.06181
_cell_length_b     12.14664
_cell_length_c     12.44778
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  99.62500
_cell_volume       605.49571
_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
  Ca1 Ca 0.09503 0.19006 0.44664 1.00000
  Ca2 Ca 0.90497 0.80994 0.55336 1.00000
  Ca3 Ca 0.21850 0.43699 0.75000 1.00000
  Ca4 Ca 0.78150 0.56301 0.25000 1.00000
  Ca5 Ca 0.09503 0.19006 0.05336 1.00000
  Ca6 Ca 0.90497 0.80994 0.94664 1.00000
  Ag1 Ag 0.93900 0.87799 0.25000 1.00000
  Ag2 Ag 0.06100 0.12201 0.75000 1.00000
  Hg1 Hg 0.36353 0.72706 0.75000 1.00000
  Hg2 Hg 0.63647 0.27294 0.25000 1.00000
  Hg3 Hg 0.49940 0.99881 0.37709 1.00000
  Hg4 Hg 0.50060 0.00119 0.62291 1.00000
  Hg5 Hg 0.50060 0.00119 0.87709 1.00000
  Hg6 Hg 0.49940 0.99881 0.12291 1.00000
  Hg7 Hg 0.36983 0.73965 0.36567 1.00000
  Hg8 Hg 0.63017 0.26035 0.63433 1.00000
  Hg9 Hg 0.29159 0.58318 0.54267 1.00000
  Hg10 Hg 0.70841 0.41682 0.45733 1.00000
  Hg11 Hg 0.70841 0.41682 0.04267 1.00000
  Hg12 Hg 0.29159 0.58318 0.95733 1.00000
  Hg13 Hg 0.36983 0.73965 0.13433 1.00000
  Hg14 Hg 0.63017 0.26035 0.86567 1.00000

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