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Nd6Pt2Cl

Alexandria ALEX

Alex-ID: agm005717907 · 空间群: P2_1/c (#14)

基础信息

化学式
Nd6Pt2Cl
Alex-ID
agm005717907
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
525.98
ų
晶胞参数 a
6.7520
Å
晶胞参数 b
7.4595
Å
晶胞参数 c
10.4486
Å
α 角
90.00
°
β 角
88.13
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd6Pt2Cl
Nd
12.00 · 66.7%
Pt
4.00 · 22.2%
Cl
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0369
eV/atom
形成能
-0.9104
eV/atom
校正后总能量
-100.5150
eV
原始总能量
-100.5150
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
19.4935
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C6_647_spg14

分解产物

Nd2Cl3 Nd7Pt3 Nd

计算时间

2023-07-06 20:12:55.331301

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: agm005717907).

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 agm005717907
data_agm005717907
_cell_length_a     6.75200
_cell_length_b     7.45953
_cell_length_c     10.44864
_cell_angle_alpha  90.00000
_cell_angle_beta   88.12808
_cell_angle_gamma  90.00000
_cell_volume       525.98319
_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 0.16265 0.03913 0.24238 1.00000
  Nd2 Nd 0.17208 0.33673 0.57218 1.00000
  Nd3 Nd 0.15442 0.31119 0.92671 1.00000
  Nd4 Nd 0.34558 0.81119 0.57329 1.00000
  Nd5 Nd 0.32792 0.83673 0.92782 1.00000
  Nd6 Nd 0.33735 0.53913 0.25762 1.00000
  Nd7 Nd 0.83735 0.96087 0.75762 1.00000
  Nd8 Nd 0.82792 0.66327 0.42782 1.00000
  Nd9 Nd 0.84558 0.68881 0.07329 1.00000
  Nd10 Nd 0.65442 0.18881 0.42671 1.00000
  Nd11 Nd 0.67208 0.16327 0.07218 1.00000
  Nd12 Nd 0.66265 0.46087 0.74238 1.00000
  Pt1 Pt 0.06681 0.62162 0.76070 1.00000
  Pt2 Pt 0.43319 0.12162 0.73930 1.00000
  Pt3 Pt 0.56681 0.87838 0.26070 1.00000
  Pt4 Pt 0.93319 0.37838 0.23930 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.50000 1.00000
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