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BaNdI4

Alexandria ALEX

Alex-ID: agm002154580 · 空间群: C2/c (#15)

基础信息

化学式
BaNdI4
Alex-ID
agm002154580
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
499.36
ų
晶胞参数 a
7.4251
Å
晶胞参数 b
8.9889
Å
晶胞参数 c
9.2510
Å
α 角
113.79
°
β 角
107.55
°
γ 角
101.86
°

组成

元素组成(原子分数)
组成信息
化学式
BaNdI4
I
8.00 · 66.7%
Nd
2.00 · 16.7%
Ba
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0256
eV/atom
形成能
-1.5300
eV/atom
校正后总能量
-44.1511
eV
原始总能量
-44.1511
eV

电子结构

间接带隙
0.4108
eV
直接带隙
0.4725
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_167_spg15

分解产物

NdI2 BaI2

计算时间

2018-06-13 05:04:46

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: agm002154580).

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 agm002154580
data_agm002154580
_cell_length_a     7.42509
_cell_length_b     8.98889
_cell_length_c     9.25099
_cell_angle_alpha  113.79416
_cell_angle_beta   107.55081
_cell_angle_gamma  101.85581
_cell_volume       499.36199
_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
  I1 I 0.01364 0.22960 0.87487 1.00000
  I2 I 0.36121 0.64526 0.87491 1.00000
  I3 I 0.98636 0.77040 0.12513 1.00000
  I4 I 0.63879 0.35474 0.12509 1.00000
  I5 I 0.35710 0.94253 0.65611 1.00000
  I6 I 0.79900 0.71350 0.65612 1.00000
  I7 I 0.64290 0.05747 0.34389 1.00000
  I8 I 0.20100 0.28650 0.34388 1.00000
  Nd1 Nd 0.25244 0.00244 0.00487 1.00000
  Nd2 Nd 0.74756 0.99756 0.99513 1.00000
  Ba1 Ba 0.38511 0.63505 0.27006 1.00000
  Ba2 Ba 0.61489 0.36495 0.72994 1.00000
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