La(Nd6Y)2

Alexandria ALEX

Alex-ID: agm005771124 · 空间群: Cmme (#67)

Alexandria Database API

基础信息

化学式

La(Nd6Y)2

Alex-ID

agm005771124

元素数

位点数

空间群

Cmme (#67)

晶系

orthorhombic

体积

1,064.94

Å³

晶胞参数 a

6.8750

晶胞参数 b

6.8750

晶胞参数 c

25.1802

α 角

90.00

β 角

90.00

γ 角

116.52

组成

元素组成（原子分数）

组成信息

化学式

La(Nd6Y)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.1524

eV/atom

形成能

0.1494

eV/atom

校正后总能量

-145.7627

原始总能量

-145.7627

电子结构

间接带隙

0.0000

直接带隙

0.0047

费米能级态密度

43.5672

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_71_spg67

分解产物

La3Nd5 NdY2 Nd

计算时间

2023-07-18 13:27:47.447287

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: agm005771124).

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 agm005771124
data_agm005771124
_cell_length_a     6.87497
_cell_length_b     6.87497
_cell_length_c     25.18025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.51835
_cell_volume       1064.93609
_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
  La1 La 0.50000 1.00000 0.99593 1.00000
  La2 La 0.00000 0.50000 0.00407 1.00000
  Nd1 Nd 0.50000 0.50000 0.79971 1.00000
  Nd2 Nd 1.00000 1.00000 0.79971 1.00000
  Nd3 Nd 0.75769 0.74231 0.92375 1.00000
  Nd4 Nd 0.25432 0.75432 0.86693 1.00000
  Nd5 Nd 0.00000 0.00000 0.32586 1.00000
  Nd6 Nd 0.24568 0.74568 0.13307 1.00000
  Nd7 Nd 0.76955 0.26955 0.58453 1.00000
  Nd8 Nd 0.50000 0.50000 0.32586 1.00000
  Nd9 Nd 0.24231 0.25769 0.92375 1.00000
  Nd10 Nd 0.74231 0.75769 0.07625 1.00000
  Nd11 Nd 0.27423 0.22577 0.55987 1.00000
  Nd12 Nd 0.73045 0.23045 0.41547 1.00000
  Nd13 Nd 1.00000 1.00000 0.67414 1.00000
  Nd14 Nd 0.22577 0.27423 0.44013 1.00000
  Nd15 Nd 0.25769 0.24231 0.07625 1.00000
  Nd16 Nd 0.77423 0.72577 0.44013 1.00000
  Nd17 Nd 0.72577 0.77423 0.55987 1.00000
  Nd18 Nd 0.00000 0.00000 0.20029 1.00000
  Nd19 Nd 0.23045 0.73045 0.58453 1.00000
  Nd20 Nd 0.50000 0.50000 0.67414 1.00000
  Nd21 Nd 0.74568 0.24568 0.86693 1.00000
  Nd22 Nd 0.50000 0.50000 0.20029 1.00000
  Nd23 Nd 0.26955 0.76955 0.41547 1.00000
  Nd24 Nd 0.75432 0.25432 0.13307 1.00000
  Y1 Y 0.50000 0.00000 0.26808 1.00000
  Y2 Y 0.00000 0.50000 0.27257 1.00000
  Y3 Y 1.00000 0.50000 0.73192 1.00000
  Y4 Y 0.50000 1.00000 0.72743 1.00000

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