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SrNd2Bi3

Alexandria ALEX

Alex-ID: agm020993282 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
SrNd2Bi3
Alex-ID
agm020993282
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
436.29
ų
晶胞参数 a
8.0819
Å
晶胞参数 b
8.0819
Å
晶胞参数 c
8.1609
Å
α 角
80.53
°
β 角
99.47
°
γ 角
60.07
°

组成

元素组成（原子分数）
组成信息
化学式
SrNd2Bi3
Sr
2.00 · 16.7%
Nd
4.00 · 33.3%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0628
eV/atom
形成能
-0.8453
eV/atom
校正后总能量
-55.8979
eV
原始总能量
-55.8979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
8.8468
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2113_spg1

分解产物

Sr2Bi3 Sr11Bi10 NdBi

计算时间

2025-04-14 08:44:21

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: agm020993282).

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 agm020993282
data_agm020993282
_cell_length_a     8.08195
_cell_length_b     8.08195
_cell_length_c     8.16093
_cell_angle_alpha  80.52877
_cell_angle_beta   99.47123
_cell_angle_gamma  60.07085
_cell_volume       436.28963
_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
  Sr1 Sr 0.66535 0.66535 0.50000 1.00000
  Sr2 Sr 0.33465 0.33465 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.82957 0.82957 0.00000 1.00000
  Nd4 Nd 0.17043 0.17043 0.00000 1.00000
  Bi1 Bi 0.76492 0.23508 0.76243 1.00000
  Bi2 Bi 0.23508 0.76492 0.23757 1.00000
  Bi3 Bi 0.08603 0.59006 0.75890 1.00000
  Bi4 Bi 0.40994 0.91397 0.75890 1.00000
  Bi5 Bi 0.59006 0.08603 0.24110 1.00000
  Bi6 Bi 0.91397 0.40994 0.24110 1.00000
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