导航

HEAS Data Platform · 材料科学计算数据库

Cs3NdFe3B12S12Br

Alexandria ALEX

Alex-ID: agm010347912 · 空间群: P6_322 (#182)

Alexandria Database API

基础信息

化学式
Cs3NdFe3B12S12Br
Alex-ID
agm010347912
元素数
6
位点数
64
空间群
P6_322 (#182)
晶系
hexagonal
体积
1,416.85
ų
晶胞参数 a
13.1745
Å
晶胞参数 b
13.1745
Å
晶胞参数 c
9.4259
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3NdFe3B12S12Br
Cs
6.00 · 9.4%
Nd
2.00 · 3.1%
Fe
6.00 · 9.4%
B
24.00 · 37.5%
S
24.00 · 37.5%
Br
2.00 · 3.1%

能量与稳定性

凸包上方能量
0.0733
eV/atom
形成能
-0.9338
eV/atom
校正后总能量
-387.8868
eV
原始总能量
-371.9638
eV

电子结构

间接带隙
0.2814
eV
直接带隙
0.3268
eV
费米能级态密度
3.9646
总磁矩
30.1712
μB

其他信息

原型 ID

ABC3D3E12F12_0_spg182

分解产物

NdBS3 Cs2NdBr5 Cs4(BS)9 FeS FeB BS

计算时间

2024-08-25 00:09:12.946472

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: agm010347912).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010347912
data_agm010347912
_cell_length_a     13.17454
_cell_length_b     13.17454
_cell_length_c     9.42590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1416.85127
_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 0.20783 0.00000 0.50000 1.00000
  Cs2 Cs 0.79217 0.79217 0.50000 1.00000
  Cs3 Cs 0.00000 0.20783 0.50000 1.00000
  Cs4 Cs 0.79217 0.00000 0.00000 1.00000
  Cs5 Cs 0.20783 0.20783 0.00000 1.00000
  Cs6 Cs 0.00000 0.79217 0.00000 1.00000
  Nd1 Nd 0.33333 0.66667 0.25000 1.00000
  Nd2 Nd 0.66667 0.33333 0.75000 1.00000
  Fe1 Fe 0.53498 0.00000 0.50000 1.00000
  Fe2 Fe 0.46502 0.46502 0.50000 1.00000
  Fe3 Fe 0.00000 0.53498 0.50000 1.00000
  Fe4 Fe 0.46502 0.00000 0.00000 1.00000
  Fe5 Fe 0.53498 0.53498 0.00000 1.00000
  Fe6 Fe 0.00000 0.46502 0.00000 1.00000
  B1 B 0.46181 0.79421 0.71517 1.00000
  B2 B 0.33240 0.53819 0.71517 1.00000
  B3 B 0.20579 0.66760 0.71517 1.00000
  B4 B 0.79421 0.46181 0.28483 1.00000
  B5 B 0.53819 0.33240 0.28483 1.00000
  B6 B 0.66760 0.20579 0.28483 1.00000
  B7 B 0.53819 0.20579 0.21517 1.00000
  B8 B 0.66760 0.46181 0.21517 1.00000
  B9 B 0.79421 0.33240 0.21517 1.00000
  B10 B 0.20579 0.53819 0.78483 1.00000
  B11 B 0.46181 0.66760 0.78483 1.00000
  B12 B 0.33240 0.79421 0.78483 1.00000
  B13 B 0.33558 0.74645 0.60703 1.00000
  B14 B 0.41087 0.66442 0.60703 1.00000
  B15 B 0.25355 0.58913 0.60703 1.00000
  B16 B 0.74645 0.33558 0.39297 1.00000
  B17 B 0.66442 0.41087 0.39297 1.00000
  B18 B 0.58913 0.25355 0.39297 1.00000
  B19 B 0.66442 0.25355 0.10703 1.00000
  B20 B 0.58913 0.33558 0.10703 1.00000
  B21 B 0.74645 0.41087 0.10703 1.00000
  B22 B 0.25355 0.66442 0.89297 1.00000
  B23 B 0.33558 0.58913 0.89297 1.00000
  B24 B 0.41087 0.74645 0.89297 1.00000
  S1 S 0.60159 0.93107 0.67417 1.00000
  S2 S 0.32948 0.39841 0.67417 1.00000
  S3 S 0.06893 0.67052 0.67417 1.00000
  S4 S 0.93107 0.60159 0.32583 1.00000
  S5 S 0.39841 0.32948 0.32583 1.00000
  S6 S 0.67052 0.06893 0.32583 1.00000
  S7 S 0.39841 0.06893 0.17417 1.00000
  S8 S 0.67052 0.60159 0.17417 1.00000
  S9 S 0.93107 0.32948 0.17417 1.00000
  S10 S 0.06893 0.39841 0.82583 1.00000
  S11 S 0.60159 0.67052 0.82583 1.00000
  S12 S 0.32948 0.93107 0.82583 1.00000
  S13 S 0.34877 0.83850 0.44793 1.00000
  S14 S 0.48973 0.65123 0.44793 1.00000
  S15 S 0.16150 0.51027 0.44793 1.00000
  S16 S 0.83850 0.34877 0.55207 1.00000
  S17 S 0.65123 0.48973 0.55207 1.00000
  S18 S 0.51027 0.16150 0.55207 1.00000
  S19 S 0.65123 0.16150 0.94793 1.00000
  S20 S 0.51027 0.34877 0.94793 1.00000
  S21 S 0.83850 0.48973 0.94793 1.00000
  S22 S 0.16150 0.65123 0.05207 1.00000
  S23 S 0.34877 0.51027 0.05207 1.00000
  S24 S 0.48973 0.83850 0.05207 1.00000
  Br1 Br 0.00000 0.00000 0.75000 1.00000
  Br2 Br 0.00000 0.00000 0.25000 1.00000
获取直接链接