Ac2Ce7Nd2

Alexandria ALEX

Alex-ID: agm008550860 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ac2Ce7Nd2

Alex-ID

agm008550860

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

697.30

Å³

晶胞参数 a

8.3375

晶胞参数 b

8.3375

晶胞参数 c

14.5511

α 角

72.00

β 角

72.00

γ 角

47.07

组成

元素组成（原子分数）

组成信息

化学式

Ac2Ce7Nd2

4.00 · 18.2%

14.00 · 63.6%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.1399

eV/atom

形成能

0.1399

eV/atom

校正后总能量

-115.5195

原始总能量

-115.5195

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

60.6503

总磁矩

0.0219

μB

其他信息

原型 ID

A2B2C7_652_spg15

分解产物

Ac Ce Nd

计算时间

2024-07-18 08:19:04.656020

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: agm008550860).

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 agm008550860
data_agm008550860
_cell_length_a     8.33745
_cell_length_b     8.33745
_cell_length_c     14.55110
_cell_angle_alpha  71.99542
_cell_angle_beta   71.99542
_cell_angle_gamma  47.07495
_cell_volume       697.29719
_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 0.52951 0.73549 0.01672 1.00000
  Ac2 Ac 0.26451 0.47049 0.48328 1.00000
  Ac3 Ac 0.73549 0.52951 0.51672 1.00000
  Ac4 Ac 0.47049 0.26451 0.98328 1.00000
  Ce1 Ce 0.02198 0.81032 0.04447 1.00000
  Ce2 Ce 0.69795 0.39157 0.31556 1.00000
  Ce3 Ce 0.04708 0.26603 0.10567 1.00000
  Ce4 Ce 0.09889 0.90111 0.25000 1.00000
  Ce5 Ce 0.81032 0.02198 0.54447 1.00000
  Ce6 Ce 0.39157 0.69795 0.81556 1.00000
  Ce7 Ce 0.26603 0.04708 0.60567 1.00000
  Ce8 Ce 0.73397 0.95292 0.39433 1.00000
  Ce9 Ce 0.60843 0.30205 0.18444 1.00000
  Ce10 Ce 0.18968 0.97802 0.45553 1.00000
  Ce11 Ce 0.90111 0.09889 0.75000 1.00000
  Ce12 Ce 0.95292 0.73397 0.89433 1.00000
  Ce13 Ce 0.30205 0.60843 0.68444 1.00000
  Ce14 Ce 0.97802 0.18968 0.95553 1.00000
  Nd1 Nd 0.14889 0.40161 0.28324 1.00000
  Nd2 Nd 0.40161 0.14889 0.78324 1.00000
  Nd3 Nd 0.59839 0.85111 0.21676 1.00000
  Nd4 Nd 0.85111 0.59839 0.71676 1.00000

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