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Ba2SrNd2Hg5

Alexandria ALEX

Alex-ID: agm005144482 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ba2SrNd2Hg5
Alex-ID
agm005144482
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
677.69
ų
晶胞参数 a
4.3451
Å
晶胞参数 b
12.4886
Å
晶胞参数 c
12.4886
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2SrNd2Hg5
Ba
4.00 · 20.0%
Sr
2.00 · 10.0%
Nd
4.00 · 20.0%
Hg
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1213
eV/atom
形成能
-0.3546
eV/atom
校正后总能量
-40.8603
eV
原始总能量
-40.8603
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.2650
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

SrNd2Hg3 BaHg

计算时间

2022-07-15 05:39:40.607752

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: agm005144482).

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 agm005144482
data_agm005144482
_cell_length_a     4.34509
_cell_length_b     12.48865
_cell_length_c     12.48865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       677.68737
_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
  Ba1 Ba 0.00000 0.67397 0.17397 1.00000
  Ba2 Ba 0.00000 0.32603 0.82603 1.00000
  Ba3 Ba 0.00000 0.17397 0.32603 1.00000
  Ba4 Ba 0.00000 0.82603 0.67397 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.12537 0.62537 1.00000
  Nd2 Nd 0.00000 0.87463 0.37463 1.00000
  Nd3 Nd 0.00000 0.62537 0.87463 1.00000
  Nd4 Nd 0.00000 0.37463 0.12537 1.00000
  Hg1 Hg 0.50000 0.19705 0.07088 1.00000
  Hg2 Hg 0.50000 0.80295 0.92912 1.00000
  Hg3 Hg 0.50000 0.07088 0.80295 1.00000
  Hg4 Hg 0.50000 0.69705 0.42912 1.00000
  Hg5 Hg 0.50000 0.92912 0.19705 1.00000
  Hg6 Hg 0.50000 0.30295 0.57088 1.00000
  Hg7 Hg 0.50000 0.57088 0.69705 1.00000
  Hg8 Hg 0.50000 0.42912 0.30295 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.50000 1.00000
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