Na(Ac2Rh)3

Alexandria ALEX

Alex-ID: agm006007293 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Na(Ac2Rh)3

Alex-ID

agm006007293

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

745.73

Å³

晶胞参数 a

4.3189

晶胞参数 b

13.3200

晶胞参数 c

13.2768

α 角

102.48

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Na(Ac2Rh)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0438

eV/atom

形成能

-0.4614

eV/atom

校正后总能量

-105.2751

原始总能量

-105.2751

电子结构

间接带隙

0.0000

直接带隙

0.0532

费米能级态密度

14.9344

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_1117_spg11

分解产物

Ac2Rh Na

计算时间

2023-10-12 05:32:59

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: agm006007293).

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 agm006007293
data_agm006007293
_cell_length_a     4.31889
_cell_length_b     13.32004
_cell_length_c     13.27678
_cell_angle_alpha  102.48218
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       745.73066
_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
  Na1 Na 0.75000 0.02909 0.63897 1.00000
  Na2 Na 0.25000 0.97091 0.36103 1.00000
  Ac1 Ac 0.75000 0.52048 0.63451 1.00000
  Ac2 Ac 0.25000 0.47952 0.36549 1.00000
  Ac3 Ac 0.75000 0.93461 0.09821 1.00000
  Ac4 Ac 0.25000 0.06539 0.90179 1.00000
  Ac5 Ac 0.75000 0.38669 0.04376 1.00000
  Ac6 Ac 0.25000 0.61331 0.95624 1.00000
  Ac7 Ac 0.75000 0.67658 0.24392 1.00000
  Ac8 Ac 0.25000 0.32342 0.75608 1.00000
  Ac9 Ac 0.75000 0.22944 0.46902 1.00000
  Ac10 Ac 0.25000 0.77056 0.53098 1.00000
  Ac11 Ac 0.75000 0.79952 0.80347 1.00000
  Ac12 Ac 0.25000 0.20048 0.19653 1.00000
  Rh1 Rh 0.75000 0.47020 0.84691 1.00000
  Rh2 Rh 0.25000 0.52980 0.15309 1.00000
  Rh3 Rh 0.75000 0.63218 0.45553 1.00000
  Rh4 Rh 0.25000 0.36782 0.54447 1.00000
  Rh5 Rh 0.75000 0.14786 0.05076 1.00000
  Rh6 Rh 0.25000 0.85214 0.94924 1.00000

获取直接链接