Nd8Er3Th2

Alexandria ALEX

Alex-ID: agm005649012 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nd8Er3Th2

Alex-ID

agm005649012

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

888.06

Å³

晶胞参数 a

13.3020

晶胞参数 b

6.4128

晶胞参数 c

18.7130

α 角

88.94

β 角

81.67

γ 角

144.62

组成

元素组成（原子分数）

组成信息

化学式

Nd8Er3Th2

16.00 · 61.5%

6.00 · 23.1%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.1376

eV/atom

形成能

0.1317

eV/atom

校正后总能量

-129.9996

原始总能量

-129.9996

电子结构

间接带隙

0.0000

直接带隙

0.0277

费米能级态密度

34.6408

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_366_spg2

分解产物

Er2Th Nd Th

计算时间

2023-06-16 20:19:40.437787

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: agm005649012).

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 agm005649012
data_agm005649012
_cell_length_a     13.30205
_cell_length_b     6.41280
_cell_length_c     18.71296
_cell_angle_alpha  88.94032
_cell_angle_beta   81.67206
_cell_angle_gamma  144.62276
_cell_volume       888.05819
_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 0.57053 0.45049 0.11810 1.00000
  Nd2 Nd 0.76414 0.92557 0.42042 1.00000
  Nd3 Nd 0.06227 0.92573 0.80351 1.00000
  Nd4 Nd 0.61635 0.36834 0.92335 1.00000
  Nd5 Nd 0.33078 0.69808 0.25892 1.00000
  Nd6 Nd 0.71443 0.35284 0.32730 1.00000
  Nd7 Nd 0.19948 0.73363 0.42321 1.00000
  Nd8 Nd 0.81465 0.19761 0.96111 1.00000
  Nd9 Nd 0.18535 0.80239 0.03889 1.00000
  Nd10 Nd 0.80052 0.26637 0.57679 1.00000
  Nd11 Nd 0.93773 0.07427 0.19649 1.00000
  Nd12 Nd 0.66922 0.30192 0.74108 1.00000
  Nd13 Nd 0.38365 0.63166 0.07665 1.00000
  Nd14 Nd 0.28557 0.64716 0.67270 1.00000
  Nd15 Nd 0.23586 0.07443 0.57958 1.00000
  Nd16 Nd 0.42947 0.54951 0.88190 1.00000
  Er1 Er 0.51051 0.53698 0.29926 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.86907 0.12715 0.76486 1.00000
  Er4 Er 0.13093 0.87285 0.23514 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Er6 Er 0.48949 0.46302 0.70074 1.00000
  Th1 Th 0.76377 0.26984 0.14995 1.00000
  Th2 Th 0.92515 0.98498 0.57822 1.00000
  Th3 Th 0.07485 0.01502 0.42178 1.00000
  Th4 Th 0.23623 0.73016 0.85005 1.00000

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