NdTmPt

Alexandria ALEX

Alex-ID: agm005667923 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式

NdTmPt

Alex-ID

agm005667923

元素数

位点数

空间群

Pbca (#61)

晶系

orthorhombic

体积

658.90

Å³

晶胞参数 a

6.8955

晶胞参数 b

7.1327

晶胞参数 c

13.3967

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

NdTmPt

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0096

eV/atom

形成能

-0.8889

eV/atom

校正后总能量

-143.9896

原始总能量

-143.9896

电子结构

间接带隙

0.0000

直接带隙

0.0261

费米能级态密度

28.1423

总磁矩

0.0000

μB

其他信息

原型 ID

ABC_258_spg61

分解产物

NdTm3Pt2 Nd2Tm3Pt4 Nd7Pt3

计算时间

2023-06-17 23:01:18.936075

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: agm005667923).

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 agm005667923
data_agm005667923
_cell_length_a     6.89551
_cell_length_b     7.13271
_cell_length_c     13.39668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       658.89811
_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 0.79139 0.40047 0.80391 1.00000
  Nd2 Nd 0.20861 0.59953 0.19609 1.00000
  Nd3 Nd 0.70861 0.90047 0.19609 1.00000
  Nd4 Nd 0.20861 0.09953 0.30391 1.00000
  Nd5 Nd 0.29139 0.09953 0.80391 1.00000
  Nd6 Nd 0.79139 0.90047 0.69609 1.00000
  Nd7 Nd 0.29139 0.59953 0.69609 1.00000
  Nd8 Nd 0.70861 0.40047 0.30391 1.00000
  Tm1 Tm 0.00279 0.25949 0.53036 1.00000
  Tm2 Tm 0.99721 0.74051 0.46964 1.00000
  Tm3 Tm 0.49721 0.75949 0.46964 1.00000
  Tm4 Tm 0.99721 0.24051 0.03036 1.00000
  Tm5 Tm 0.50279 0.24051 0.53036 1.00000
  Tm6 Tm 0.00279 0.75949 0.96964 1.00000
  Tm7 Tm 0.50279 0.74051 0.96964 1.00000
  Tm8 Tm 0.49721 0.25949 0.03036 1.00000
  Pt1 Pt 0.73085 0.03938 0.90058 1.00000
  Pt2 Pt 0.26915 0.96062 0.09942 1.00000
  Pt3 Pt 0.76915 0.53938 0.09942 1.00000
  Pt4 Pt 0.26915 0.46062 0.40058 1.00000
  Pt5 Pt 0.23085 0.46062 0.90058 1.00000
  Pt6 Pt 0.73085 0.53938 0.59942 1.00000
  Pt7 Pt 0.23085 0.96062 0.59942 1.00000
  Pt8 Pt 0.76915 0.03938 0.40058 1.00000

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