Nd2Cr3(BiS3)4

Alexandria ALEX

Alex-ID: agm009367690 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd2Cr3(BiS3)4

Alex-ID

agm009367690

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

463.94

Å³

晶胞参数 a

10.1783

晶胞参数 b

10.1783

晶胞参数 c

14.5681

α 角

56.59

β 角

56.59

γ 角

21.79

组成

元素组成（原子分数）

组成信息

化学式

Nd2Cr3(BiS3)4

2.00 · 9.5%

3.00 · 14.3%

4.00 · 19.0%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.1097

eV/atom

形成能

-1.1438

eV/atom

校正后总能量

-127.4877

原始总能量

-119.5262

电子结构

间接带隙

0.0000

直接带隙

0.0038

费米能级态密度

6.3110

总磁矩

9.8999

μB

其他信息

原型 ID

A2B3C4D12_22_spg12

分解产物

NdCrS3 Nd(BiS2)3 CrS2 CrBiS2

计算时间

2024-04-24 05:29:58.046522

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: agm009367690).

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 agm009367690
data_agm009367690
_cell_length_a     10.17832
_cell_length_b     10.17832
_cell_length_c     14.56814
_cell_angle_alpha  56.59423
_cell_angle_beta   56.59423
_cell_angle_gamma  21.79202
_cell_volume       463.93741
_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
  Nd1 Nd 0.77079 0.77079 0.13531 1.00000
  Nd2 Nd 0.22921 0.22921 0.86469 1.00000
  Cr1 Cr 0.80106 0.80106 0.37037 1.00000
  Cr2 Cr 0.19894 0.19894 0.62963 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.91115 0.91115 0.52870 1.00000
  Bi2 Bi 0.08885 0.08885 0.47130 1.00000
  Bi3 Bi 0.54274 0.54274 0.19109 1.00000
  Bi4 Bi 0.45726 0.45726 0.80891 1.00000
  S1 S 0.93989 0.93989 0.20070 1.00000
  S2 S 0.06011 0.06011 0.79930 1.00000
  S3 S 0.40705 0.40705 0.02078 1.00000
  S4 S 0.59295 0.59295 0.97922 1.00000
  S5 S 0.17469 0.17469 0.10160 1.00000
  S6 S 0.82531 0.82531 0.89840 1.00000
  S7 S 0.60457 0.60457 0.33714 1.00000
  S8 S 0.39543 0.39543 0.66286 1.00000
  S9 S 0.73435 0.73435 0.70572 1.00000
  S10 S 0.26565 0.26565 0.29428 1.00000
  S11 S 0.67073 0.67073 0.54877 1.00000
  S12 S 0.32927 0.32927 0.45123 1.00000

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