Nd3(AsPt)4

Alexandria ALEX

Alex-ID: agm005707765 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Nd3(AsPt)4

Alex-ID

agm005707765

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

231.45

Å³

晶胞参数 a

4.3545

晶胞参数 b

4.2037

晶胞参数 c

13.0010

α 角

99.30

β 角

99.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd3(AsPt)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0828

eV/atom

形成能

-1.0040

eV/atom

校正后总能量

-68.3118

原始总能量

-68.3118

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.3918

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_0_spg71

分解产物

NdAsPt Nd2Pt7 As2Pt

计算时间

2023-06-29 19:27:55.752443

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: agm005707765).

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 agm005707765
data_agm005707765
_cell_length_a     4.35453
_cell_length_b     4.20373
_cell_length_c     13.00103
_cell_angle_alpha  99.30379
_cell_angle_beta   99.64067
_cell_angle_gamma  90.00000
_cell_volume       231.44996
_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 0.34927 0.84928 0.69855 1.00000
  Nd2 Nd 0.65073 0.15072 0.30145 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  As1 As 0.80798 0.30798 0.61597 1.00000
  As2 As 0.44873 0.44873 0.89747 1.00000
  As3 As 0.55127 0.55127 0.10253 1.00000
  As4 As 0.19202 0.69202 0.38403 1.00000
  Pt1 Pt 0.25518 0.25518 0.51036 1.00000
  Pt2 Pt 0.09429 0.59429 0.18858 1.00000
  Pt3 Pt 0.90571 0.40571 0.81142 1.00000
  Pt4 Pt 0.74482 0.74482 0.48964 1.00000

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