Ac4N2Cl5

Alexandria ALEX

Alex-ID: agm005656607 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac4N2Cl5

Alex-ID

agm005656607

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

307.69

Å³

晶胞参数 a

4.0148

晶胞参数 b

7.7537

晶胞参数 c

11.7095

α 角

120.53

β 角

99.87

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac4N2Cl5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.1201

eV/atom

形成能

-2.2627

eV/atom

校正后总能量

-63.4975

原始总能量

-63.4975

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

1.3488

总磁矩

0.0005

μB

其他信息

原型 ID

A2B4C5_448_spg12

分解产物

Ac2NCl3 Ac AcN

计算时间

2023-06-22 07:33:51.816476

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: agm005656607).

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

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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 agm005656607
data_agm005656607
_cell_length_a     4.01481
_cell_length_b     7.75366
_cell_length_c     11.70946
_cell_angle_alpha  120.53039
_cell_angle_beta   99.87122
_cell_angle_gamma  90.00000
_cell_volume       307.69202
_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
  Ac1 Ac 0.36670 0.07392 0.73341 1.00000
  Ac2 Ac 0.94512 0.60737 0.89024 1.00000
  Ac3 Ac 0.63330 0.92608 0.26659 1.00000
  Ac4 Ac 0.05488 0.39263 0.10976 1.00000
  N1 N 0.93729 0.27915 0.87459 1.00000
  N2 N 0.06271 0.72085 0.12541 1.00000
  Cl1 Cl 0.79263 0.21725 0.58527 1.00000
  Cl2 Cl 0.20737 0.78275 0.41473 1.00000
  Cl3 Cl 0.84006 0.74738 0.68013 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.15994 0.25262 0.31987 1.00000

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