Nd(TlI2)3

Alexandria ALEX

Alex-ID: agm071243500 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Nd(TlI2)3

Alex-ID

agm071243500

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

2,388.11

Å³

晶胞参数 a

13.3665

晶胞参数 b

13.3665

晶胞参数 c

13.3665

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

Nd(TlI2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0760

eV/atom

形成能

-0.8937

eV/atom

校正后总能量

-120.4353

原始总能量

-120.4353

电子结构

间接带隙

3.1080

直接带隙

3.1630

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_2647_spg212

分解产物

NdTl2I5 TlI

计算时间

2024-08-06 22:41:26.589568

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: agm071243500).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071243500
data_agm071243500
_cell_length_a     13.36652
_cell_length_b     13.36652
_cell_length_c     13.36652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2388.11271
_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 0.12500 0.12500 0.12500 1.00000
  Nd2 Nd 0.37500 0.87500 0.62500 1.00000
  Nd3 Nd 0.87500 0.62500 0.37500 1.00000
  Nd4 Nd 0.62500 0.37500 0.87500 1.00000
  Tl1 Tl 0.62500 0.13281 0.11719 1.00000
  Tl2 Tl 0.87500 0.86719 0.61719 1.00000
  Tl3 Tl 0.37500 0.63281 0.38281 1.00000
  Tl4 Tl 0.12500 0.36719 0.88281 1.00000
  Tl5 Tl 0.11719 0.62500 0.13281 1.00000
  Tl6 Tl 0.61719 0.87500 0.86719 1.00000
  Tl7 Tl 0.38281 0.37500 0.63281 1.00000
  Tl8 Tl 0.88281 0.12500 0.36719 1.00000
  Tl9 Tl 0.13281 0.11719 0.62500 1.00000
  Tl10 Tl 0.86719 0.61719 0.87500 1.00000
  Tl11 Tl 0.63281 0.38281 0.37500 1.00000
  Tl12 Tl 0.36719 0.88281 0.12500 1.00000
  I1 I 0.64030 0.62345 0.36834 1.00000
  I2 I 0.85970 0.37655 0.86834 1.00000
  I3 I 0.35970 0.12345 0.13166 1.00000
  I4 I 0.14030 0.87655 0.63166 1.00000
  I5 I 0.36834 0.64030 0.62345 1.00000
  I6 I 0.86834 0.85970 0.37655 1.00000
  I7 I 0.13166 0.35970 0.12345 1.00000
  I8 I 0.63166 0.14030 0.87655 1.00000
  I9 I 0.62345 0.36834 0.64030 1.00000
  I10 I 0.37655 0.86834 0.85970 1.00000
  I11 I 0.12345 0.13166 0.35970 1.00000
  I12 I 0.87655 0.63166 0.14030 1.00000
  I13 I 0.87345 0.39030 0.38166 1.00000
  I14 I 0.62655 0.60970 0.88166 1.00000
  I15 I 0.37345 0.10970 0.61834 1.00000
  I16 I 0.12655 0.89030 0.11834 1.00000
  I17 I 0.89030 0.11834 0.12655 1.00000
  I18 I 0.10970 0.61834 0.37345 1.00000
  I19 I 0.60970 0.88166 0.62655 1.00000
  I20 I 0.39030 0.38166 0.87345 1.00000
  I21 I 0.61834 0.37345 0.10970 1.00000
  I22 I 0.11834 0.12655 0.89030 1.00000
  I23 I 0.38166 0.87345 0.39030 1.00000
  I24 I 0.88166 0.62655 0.60970 1.00000

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