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NdTl(GeI4)2

Alexandria ALEX

Alex-ID: agm004898567 · 空间群: P-1 (#2)

基础信息

化学式
NdTl(GeI4)2
Alex-ID
agm004898567
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
534.58
ų
晶胞参数 a
7.7327
Å
晶胞参数 b
7.2611
Å
晶胞参数 c
9.5634
Å
α 角
86.92
°
β 角
86.25
°
γ 角
87.43
°

组成

元素组成(原子分数)
组成信息
化学式
NdTl(GeI4)2
Nd
1.00 · 8.3%
Tl
1.00 · 8.3%
Ge
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0669
eV/atom
形成能
-0.6808
eV/atom
校正后总能量
-36.9445
eV
原始总能量
-36.9445
eV

电子结构

间接带隙
1.8605
eV
直接带隙
1.9908
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_313_spg2

分解产物

NdTl2I5 NdI3 GeI2

计算时间

2023-01-01 22:26:05.382765

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: agm004898567).

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 agm004898567
data_agm004898567
_cell_length_a     7.73270
_cell_length_b     7.26114
_cell_length_c     9.56337
_cell_angle_alpha  86.91592
_cell_angle_beta   86.24889
_cell_angle_gamma  87.43138
_cell_volume       534.58030
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.47324 0.46586 0.74196 1.00000
  Ge2 Ge 0.52676 0.53414 0.25804 1.00000
  I1 I 0.17279 0.74592 0.23003 1.00000
  I2 I 0.66902 0.75273 0.02037 1.00000
  I3 I 0.83549 0.25887 0.22887 1.00000
  I4 I 0.82721 0.25408 0.76997 1.00000
  I5 I 0.33098 0.24727 0.97963 1.00000
  I6 I 0.16451 0.74113 0.77113 1.00000
  I7 I 0.63821 0.72565 0.47135 1.00000
  I8 I 0.36179 0.27435 0.52865 1.00000
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