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Nd2Pu12Ir7

Alexandria ALEX

Alex-ID: agm005668657 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Nd2Pu12Ir7
Alex-ID
agm005668657
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
456.99
ų
晶胞参数 a
10.4906
Å
晶胞参数 b
10.4906
Å
晶胞参数 c
4.7949
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Pu12Ir7
Nd
2.00 · 9.5%
Pu
12.00 · 57.1%
Ir
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.3436
eV/atom
形成能
-0.0657
eV/atom
校正后总能量
-244.9352
eV
原始总能量
-244.9352
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
60.1703
总磁矩
32.0741
μB

其他信息

原型 ID

A2B7C12_34_spg174

分解产物

Pu5Ir3 Nd2Pu3Ir4 Pu

计算时间

2023-06-24 18:16:33.654956

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: agm005668657).

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 agm005668657
data_agm005668657
_cell_length_a     10.49057
_cell_length_b     10.49057
_cell_length_c     4.79486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       456.98819
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.66667 0.33333 0.00000 1.00000
  Pu1 Pu 0.86485 0.65249 0.50000 1.00000
  Pu2 Pu 0.78763 0.13515 0.50000 1.00000
  Pu3 Pu 0.34751 0.21237 0.50000 1.00000
  Pu4 Pu 0.23652 0.80239 0.50000 1.00000
  Pu5 Pu 0.56587 0.76348 0.50000 1.00000
  Pu6 Pu 0.19761 0.43413 0.50000 1.00000
  Pu7 Pu 0.04496 0.56918 0.00000 1.00000
  Pu8 Pu 0.52422 0.95504 0.00000 1.00000
  Pu9 Pu 0.43082 0.47578 0.00000 1.00000
  Pu10 Pu 0.65119 0.69199 0.00000 1.00000
  Pu11 Pu 0.04080 0.34881 0.00000 1.00000
  Pu12 Pu 0.30801 0.95920 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.00000 1.00000
  Ir2 Ir 0.99410 0.80772 0.00000 1.00000
  Ir3 Ir 0.81361 0.00590 0.00000 1.00000
  Ir4 Ir 0.19228 0.18639 0.00000 1.00000
  Ir5 Ir 0.57942 0.48449 0.50000 1.00000
  Ir6 Ir 0.90508 0.42058 0.50000 1.00000
  Ir7 Ir 0.51551 0.09492 0.50000 1.00000
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