Np8Co18P11

Alexandria ALEX

Alex-ID: agm008292391 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Np8Co18P11

Alex-ID

agm008292391

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

1,037.18

Å³

晶胞参数 a

17.9776

晶胞参数 b

17.9776

晶胞参数 c

3.7056

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

Np8Co18P11

16.00 · 21.6%

36.00 · 48.6%

22.00 · 29.7%

能量与稳定性

凸包上方能量

0.0025

eV/atom

形成能

-0.6496

eV/atom

校正后总能量

-630.5932

原始总能量

-630.5932

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

141.1052

总磁矩

21.9189

μB

其他信息

原型 ID

A8B11C18_0_spg187

分解产物

Np6Co20P13 NpCo Np2P

计算时间

2024-11-05 17:00:48.215416

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: agm008292391).

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 agm008292391
data_agm008292391
_cell_length_a     17.97758
_cell_length_b     17.97758
_cell_length_c     3.70563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1037.18156
_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
  Np1 Np 0.94481 0.47240 0.50000 1.00000
  Np2 Np 0.52760 0.47240 0.50000 1.00000
  Np3 Np 0.52760 0.05519 0.50000 1.00000
  Np4 Np 0.52605 0.26302 0.50000 1.00000
  Np5 Np 0.73698 0.26302 0.50000 1.00000
  Np6 Np 0.73698 0.47395 0.50000 1.00000
  Np7 Np 0.56260 0.78130 0.00000 1.00000
  Np8 Np 0.21870 0.78130 0.00000 1.00000
  Np9 Np 0.21870 0.43740 0.00000 1.00000
  Np10 Np 0.78711 0.00003 0.00000 1.00000
  Np11 Np 0.99997 0.78708 0.00000 1.00000
  Np12 Np 0.78711 0.78708 0.00000 1.00000
  Np13 Np 0.21292 0.21289 0.00000 1.00000
  Np14 Np 0.99997 0.21289 0.00000 1.00000
  Np15 Np 0.21292 0.00003 0.00000 1.00000
  Np16 Np 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.42714 0.71357 0.50000 1.00000
  Co2 Co 0.28643 0.71357 0.50000 1.00000
  Co3 Co 0.28643 0.57286 0.50000 1.00000
  Co4 Co 0.70910 0.07855 0.50000 1.00000
  Co5 Co 0.92145 0.63055 0.50000 1.00000
  Co6 Co 0.70910 0.63055 0.50000 1.00000
  Co7 Co 0.36945 0.29090 0.50000 1.00000
  Co8 Co 0.92145 0.29090 0.50000 1.00000
  Co9 Co 0.36945 0.07855 0.50000 1.00000
  Co10 Co 0.37048 0.39550 0.00000 1.00000
  Co11 Co 0.60450 0.97498 0.00000 1.00000
  Co12 Co 0.37048 0.97498 0.00000 1.00000
  Co13 Co 0.02502 0.62952 0.00000 1.00000
  Co14 Co 0.60450 0.62952 0.00000 1.00000
  Co15 Co 0.02502 0.39550 0.00000 1.00000
  Co16 Co 0.36854 0.18427 0.00000 1.00000
  Co17 Co 0.81573 0.18427 0.00000 1.00000
  Co18 Co 0.81573 0.63146 0.00000 1.00000
  Co19 Co 0.81344 0.40672 0.00000 1.00000
  Co20 Co 0.59328 0.40672 0.00000 1.00000
  Co21 Co 0.59328 0.18656 0.00000 1.00000
  Co22 Co 0.14644 0.07322 0.50000 1.00000
  Co23 Co 0.92678 0.07322 0.50000 1.00000
  Co24 Co 0.92678 0.85356 0.50000 1.00000
  Co25 Co 0.36752 0.49741 0.50000 1.00000
  Co26 Co 0.50259 0.87011 0.50000 1.00000
  Co27 Co 0.36752 0.87011 0.50000 1.00000
  Co28 Co 0.12989 0.63248 0.50000 1.00000
  Co29 Co 0.50259 0.63248 0.50000 1.00000
  Co30 Co 0.12989 0.49741 0.50000 1.00000
  Co31 Co 0.22756 0.61378 0.00000 1.00000
  Co32 Co 0.38622 0.61378 0.00000 1.00000
  Co33 Co 0.38622 0.77244 0.00000 1.00000
  Co34 Co 0.71018 0.85509 0.50000 1.00000
  Co35 Co 0.14491 0.85509 0.50000 1.00000
  Co36 Co 0.14491 0.28982 0.50000 1.00000
  P1 P 0.66667 0.33333 0.00000 1.00000
  P2 P 0.28961 0.14481 0.50000 1.00000
  P3 P 0.85519 0.14481 0.50000 1.00000
  P4 P 0.85519 0.71039 0.50000 1.00000
  P5 P 0.67109 0.11998 0.00000 1.00000
  P6 P 0.88002 0.55111 0.00000 1.00000
  P7 P 0.67109 0.55111 0.00000 1.00000
  P8 P 0.44889 0.32891 0.00000 1.00000
  P9 P 0.88002 0.32891 0.00000 1.00000
  P10 P 0.44889 0.11998 0.00000 1.00000
  P11 P 0.08474 0.54237 0.00000 1.00000
  P12 P 0.45763 0.54237 0.00000 1.00000
  P13 P 0.45763 0.91526 0.00000 1.00000
  P14 P 0.28860 0.35618 0.50000 1.00000
  P15 P 0.64382 0.93242 0.50000 1.00000
  P16 P 0.28860 0.93242 0.50000 1.00000
  P17 P 0.06758 0.71140 0.50000 1.00000
  P18 P 0.64382 0.71140 0.50000 1.00000
  P19 P 0.06758 0.35618 0.50000 1.00000
  P20 P 0.85658 0.92829 0.50000 1.00000
  P21 P 0.07171 0.92829 0.50000 1.00000
  P22 P 0.07171 0.14342 0.50000 1.00000

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