Nd3(Y4Th)2

Alexandria ALEX

Alex-ID: agm005648396 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nd3(Y4Th)2

Alex-ID

agm005648396

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

868.18

Å³

晶胞参数 a

14.4662

晶胞参数 b

6.8496

晶胞参数 c

15.9230

α 角

69.73

β 角

107.19

γ 角

144.07

组成

元素组成（原子分数）

组成信息

化学式

Nd3(Y4Th)2

6.00 · 23.1%

16.00 · 61.5%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0888

eV/atom

形成能

0.0784

eV/atom

校正后总能量

-159.6955

原始总能量

-159.6954

电子结构

间接带隙

0.0000

直接带隙

0.0101

费米能级态密度

39.4672

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_548_spg2

分解产物

Y2Th Y2Th3 NdY2

计算时间

2023-06-17 05:49:50.233736

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: agm005648396).

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 agm005648396
data_agm005648396
_cell_length_a     14.46618
_cell_length_b     6.84965
_cell_length_c     15.92298
_cell_angle_alpha  69.72741
_cell_angle_beta   107.18659
_cell_angle_gamma  144.06947
_cell_volume       868.17648
_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 0.44763 0.44273 0.35551 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.95484 0.45734 0.85667 1.00000
  Nd4 Nd 0.04516 0.54266 0.14333 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.55237 0.55727 0.64449 1.00000
  Y1 Y 0.71479 0.72767 0.10914 1.00000
  Y2 Y 0.80296 0.82974 0.32806 1.00000
  Y3 Y 0.92297 0.95880 0.77217 1.00000
  Y4 Y 0.62851 0.62440 0.88326 1.00000
  Y5 Y 0.41737 0.93869 0.27308 1.00000
  Y6 Y 0.78016 0.25956 0.39195 1.00000
  Y7 Y 0.12448 0.61120 0.38715 1.00000
  Y8 Y 0.63472 0.09882 0.95123 1.00000
  Y9 Y 0.36528 0.90118 0.04877 1.00000
  Y10 Y 0.87552 0.38880 0.61285 1.00000
  Y11 Y 0.07703 0.04120 0.22783 1.00000
  Y12 Y 0.58263 0.06131 0.72692 1.00000
  Y13 Y 0.37149 0.37560 0.11674 1.00000
  Y14 Y 0.21984 0.74044 0.60805 1.00000
  Y15 Y 0.19704 0.17026 0.67194 1.00000
  Y16 Y 0.28521 0.27233 0.89086 1.00000
  Th1 Th 0.69452 0.15526 0.17567 1.00000
  Th2 Th 0.86299 0.89080 0.55120 1.00000
  Th3 Th 0.13701 0.10920 0.44880 1.00000
  Th4 Th 0.30548 0.84474 0.82433 1.00000

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