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Nd3TlHg3

Alexandria ALEX

Alex-ID: agm005992901 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd3TlHg3
Alex-ID
agm005992901
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
412.71
ų
晶胞参数 a
7.3010
Å
晶胞参数 b
7.3010
Å
晶胞参数 c
7.7443
Å
α 角
89.48
°
β 角
89.48
°
γ 角
91.03
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3TlHg3
Nd
6.00 · 42.9%
Tl
2.00 · 14.3%
Hg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1281
eV/atom
形成能
-0.2956
eV/atom
校正后总能量
-39.6708
eV
原始总能量
-39.6708
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
11.6092
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_373_spg65

分解产物

Nd3Hg4 Nd3Tl5 Nd6Tl5Hg

计算时间

2023-08-06 10:05:30.412386

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: agm005992901).

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 agm005992901
data_agm005992901
_cell_length_a     7.30103
_cell_length_b     7.30103
_cell_length_c     7.74425
_cell_angle_alpha  89.47524
_cell_angle_beta   89.47524
_cell_angle_gamma  91.02936
_cell_volume       412.70602
_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 0.06960 0.06960 0.74519 1.00000
  Nd2 Nd 0.44530 0.05307 0.25219 1.00000
  Nd3 Nd 0.05307 0.44530 0.25219 1.00000
  Nd4 Nd 0.55470 0.94693 0.74781 1.00000
  Nd5 Nd 0.94693 0.55470 0.74781 1.00000
  Nd6 Nd 0.93040 0.93040 0.25481 1.00000
  Tl1 Tl 0.34727 0.34727 0.94375 1.00000
  Tl2 Tl 0.65273 0.65273 0.05625 1.00000
  Hg1 Hg 0.34546 0.34546 0.54867 1.00000
  Hg2 Hg 0.24410 0.75590 0.50000 1.00000
  Hg3 Hg 0.75590 0.24410 0.50000 1.00000
  Hg4 Hg 0.23541 0.76459 0.00000 1.00000
  Hg5 Hg 0.76459 0.23541 1.00000 1.00000
  Hg6 Hg 0.65454 0.65454 0.45133 1.00000
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