Nd3Y2Tm5

Alexandria ALEX

Alex-ID: agm005604850 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Nd3Y2Tm5

Alex-ID

agm005604850

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

656.59

Å³

晶胞参数 a

9.4652

晶胞参数 b

9.4489

晶胞参数 c

11.1056

α 角

125.55

β 角

125.59

γ 角

68.52

组成

元素组成（原子分数）

组成信息

化学式

Nd3Y2Tm5

6.00 · 30.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.2016

eV/atom

形成能

0.1963

eV/atom

校正后总能量

-95.2765

原始总能量

-95.2765

电子结构

间接带隙

0.0000

直接带隙

0.0109

费米能级态密度

34.7728

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_281_spg15

分解产物

YTm2 Nd NdTm2

计算时间

2023-06-25 14:05:35.660813

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: agm005604850).

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 agm005604850
data_agm005604850
_cell_length_a     9.46518
_cell_length_b     9.44886
_cell_length_c     11.10563
_cell_angle_alpha  125.55255
_cell_angle_beta   125.58541
_cell_angle_gamma  68.52034
_cell_volume       656.58783
_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 0.23291 0.98291 0.96581 1.00000
  Nd2 Nd 0.76709 0.01709 0.03419 1.00000
  Nd3 Nd 0.72895 0.47646 0.25267 1.00000
  Nd4 Nd 0.27105 0.52354 0.74733 1.00000
  Nd5 Nd 0.02372 0.77620 0.25267 1.00000
  Nd6 Nd 0.97628 0.22380 0.74733 1.00000
  Y1 Y 0.76759 0.01652 0.73599 1.00000
  Y2 Y 0.23241 0.98348 0.26401 1.00000
  Y3 Y 0.46840 0.71947 0.73599 1.00000
  Y4 Y 0.53160 0.28053 0.26401 1.00000
  Tm1 Tm 0.27068 0.52068 0.04136 1.00000
  Tm2 Tm 0.72932 0.47932 0.95864 1.00000
  Tm3 Tm 0.02481 0.77481 0.54961 1.00000
  Tm4 Tm 0.52788 0.27789 0.55577 1.00000
  Tm5 Tm 0.97519 0.22519 0.45039 1.00000
  Tm6 Tm 0.47212 0.72211 0.44423 1.00000
  Tm7 Tm 0.85822 0.60828 0.72755 1.00000
  Tm8 Tm 0.14178 0.39172 0.27245 1.00000
  Tm9 Tm 0.36933 0.11927 0.72754 1.00000
  Tm10 Tm 0.63067 0.88073 0.27246 1.00000

获取直接链接