CsSm2(CrN3)2

Alexandria ALEX

Alex-ID: agm004576540 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsSm2(CrN3)2

Alex-ID

agm004576540

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

218.24

Å³

晶胞参数 a

6.5880

晶胞参数 b

6.5518

晶胞参数 c

6.8097

α 角

116.29

β 角

90.00

γ 角

59.83

组成

元素组成（原子分数）

组成信息

化学式

CsSm2(CrN3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.3201

eV/atom

形成能

-0.7551

eV/atom

校正后总能量

-85.5716

原始总能量

-85.5716

电子结构

间接带隙

0.0000

直接带隙

0.1453

费米能级态密度

4.0677

总磁矩

0.5149

μB

其他信息

原型 ID

AB2C2D6_23_spg12

分解产物

CsCrN2 Sm2CrN4

计算时间

2022-06-24 06:09:01.030287

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: agm004576540).

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 agm004576540
data_agm004576540
_cell_length_a     6.58802
_cell_length_b     6.55184
_cell_length_c     6.80969
_cell_angle_alpha  116.28762
_cell_angle_beta   89.99854
_cell_angle_gamma  59.83149
_cell_volume       218.24196
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.81774 0.36462 0.79942 1.00000
  Sm2 Sm 0.18226 0.63538 0.20058 1.00000
  Cr1 Cr 0.11398 0.77249 0.81926 1.00000
  Cr2 Cr 0.88602 0.22751 0.18074 1.00000
  N1 N 0.39076 0.63855 0.87109 1.00000
  N2 N 0.02840 0.36222 0.12946 1.00000
  N3 N 0.07858 0.84351 0.60445 1.00000
  N4 N 0.97160 0.63778 0.87054 1.00000
  N5 N 0.92142 0.15649 0.39555 1.00000
  N6 N 0.60924 0.36145 0.12891 1.00000

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