Nd4IrPt

Alexandria ALEX

Alex-ID: agm003734026 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Nd4IrPt

Alex-ID

agm003734026

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

363.22

Å³

晶胞参数 a

7.1361

晶胞参数 b

7.1262

晶胞参数 c

7.1456

α 角

90.00

β 角

91.67

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd4IrPt

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0720

eV/atom

形成能

-0.6145

eV/atom

校正后总能量

-75.4508

原始总能量

-75.4508

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.3147

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_1180_spg14

分解产物

Nd5Pt3 Nd7Ir3

计算时间

2022-04-18 17:28:41.509037

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: agm003734026).

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 agm003734026
data_agm003734026
_cell_length_a     7.13605
_cell_length_b     7.12623
_cell_length_c     7.14556
_cell_angle_alpha  90.00000
_cell_angle_beta   91.67301
_cell_angle_gamma  90.00000
_cell_volume       363.21922
_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 0.83554 0.67025 0.17502 1.00000
  Nd2 Nd 0.66446 0.17025 0.82498 1.00000
  Nd3 Nd 0.32085 0.32803 0.33197 1.00000
  Nd4 Nd 0.17915 0.82803 0.66803 1.00000
  Nd5 Nd 0.16446 0.32975 0.82498 1.00000
  Nd6 Nd 0.33554 0.82975 0.17502 1.00000
  Nd7 Nd 0.67915 0.67197 0.66803 1.00000
  Nd8 Nd 0.82085 0.17197 0.33197 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000

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