Ca5Ti3(As3Rh4)4

Alexandria ALEX

Alex-ID: agm017453751 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ca5Ti3(As3Rh4)4

Alex-ID

agm017453751

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

608.01

Å³

晶胞参数 a

13.2118

晶胞参数 b

13.2118

晶胞参数 c

4.0221

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ca5Ti3(As3Rh4)4

5.00 · 13.9%

3.00 · 8.3%

12.00 · 33.3%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8391

eV/atom

校正后总能量

-237.3191

原始总能量

-237.3191

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

20.9941

总磁矩

0.0002

μB

其他信息

原型 ID

A3B5C12D16_0_spg189

分解产物

Ca5Ti3(As3Rh4)4

计算时间

2024-10-26 12:02:04.061836

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: agm017453751).

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 agm017453751
data_agm017453751
_cell_length_a     13.21180
_cell_length_b     13.21180
_cell_length_c     4.02211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       608.00713
_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 0.00000 0.81405 0.00000 1.00000
  Ca2 Ca 0.18595 0.18595 0.00000 1.00000
  Ca3 Ca 0.81405 0.00000 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Ca5 Ca 0.66667 0.33333 0.50000 1.00000
  Ti1 Ti 0.00000 0.44284 0.50000 1.00000
  Ti2 Ti 0.55716 0.55716 0.50000 1.00000
  Ti3 Ti 0.44284 0.00000 0.50000 1.00000
  As1 As 0.00000 0.17894 0.50000 1.00000
  As2 As 0.82106 0.82106 0.50000 1.00000
  As3 As 0.17894 0.00000 0.50000 1.00000
  As4 As 0.31737 0.83218 0.00000 1.00000
  As5 As 0.16782 0.48519 0.00000 1.00000
  As6 As 0.51481 0.68263 0.00000 1.00000
  As7 As 0.83218 0.31737 0.00000 1.00000
  As8 As 0.48519 0.16782 0.00000 1.00000
  As9 As 0.68263 0.51481 0.00000 1.00000
  As10 As 0.00000 0.63826 0.50000 1.00000
  As11 As 0.36174 0.36174 0.50000 1.00000
  As12 As 0.63826 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.28547 0.00000 1.00000
  Rh2 Rh 0.71453 0.71453 0.00000 1.00000
  Rh3 Rh 0.28547 0.00000 0.00000 1.00000
  Rh4 Rh 0.20011 0.82269 0.50000 1.00000
  Rh5 Rh 0.17731 0.37742 0.50000 1.00000
  Rh6 Rh 0.62258 0.79989 0.50000 1.00000
  Rh7 Rh 0.82269 0.20011 0.50000 1.00000
  Rh8 Rh 0.37742 0.17731 0.50000 1.00000
  Rh9 Rh 0.79989 0.62258 0.50000 1.00000
  Rh10 Rh 0.12629 0.64416 0.00000 1.00000
  Rh11 Rh 0.35584 0.48212 0.00000 1.00000
  Rh12 Rh 0.51788 0.87371 0.00000 1.00000
  Rh13 Rh 0.64416 0.12629 0.00000 1.00000
  Rh14 Rh 0.48212 0.35584 0.00000 1.00000
  Rh15 Rh 0.87371 0.51788 0.00000 1.00000
  Rh16 Rh 0.00000 0.00000 0.50000 1.00000

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