La3(Nd4Sm)2

Alexandria ALEX

Alex-ID: agm005607103 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

La3(Nd4Sm)2

Alex-ID

agm005607103

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

936.87

Å³

晶胞参数 a

8.7801

晶胞参数 b

8.7801

晶胞参数 c

12.2130

α 角

90.00

β 角

90.00

γ 角

95.69

组成

元素组成（原子分数）

组成信息

化学式

La3(Nd4Sm)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

0.1543

eV/atom

形成能

0.1500

eV/atom

校正后总能量

-120.9170

原始总能量

-120.9169

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

39.7348

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_483_spg14

分解产物

La3Nd5 LaNd3Sm4 Nd

计算时间

2023-06-20 22:24:28.972343

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: agm005607103).

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 agm005607103
data_agm005607103
_cell_length_a     8.78014
_cell_length_b     8.78014
_cell_length_c     12.21299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.69227
_cell_volume       936.86731
_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 0.86044 0.63956 0.25000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.63956 0.86044 0.75000 1.00000
  La4 La 0.36044 0.13956 0.25000 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  La6 La 0.13956 0.36044 0.75000 1.00000
  Nd1 Nd 0.89917 0.62140 0.91430 1.00000
  Nd2 Nd 0.87860 0.60083 0.58570 1.00000
  Nd3 Nd 0.05949 0.94051 0.72066 1.00000
  Nd4 Nd 0.32681 0.67319 0.92949 1.00000
  Nd5 Nd 0.44051 0.55949 0.22066 1.00000
  Nd6 Nd 0.17319 0.82681 0.42949 1.00000
  Nd7 Nd 0.39917 0.12140 0.58570 1.00000
  Nd8 Nd 0.62140 0.89917 0.08570 1.00000
  Nd9 Nd 0.37860 0.10083 0.91430 1.00000
  Nd10 Nd 0.60083 0.87860 0.41430 1.00000
  Nd11 Nd 0.94051 0.05949 0.27934 1.00000
  Nd12 Nd 0.55949 0.44051 0.77934 1.00000
  Nd13 Nd 0.67319 0.32681 0.07051 1.00000
  Nd14 Nd 0.82681 0.17319 0.57051 1.00000
  Nd15 Nd 0.12140 0.39917 0.41430 1.00000
  Nd16 Nd 0.10083 0.37860 0.08570 1.00000
  Sm1 Sm 0.19403 0.80597 0.15340 1.00000
  Sm2 Sm 0.30597 0.69403 0.65340 1.00000
  Sm3 Sm 0.69403 0.30597 0.34660 1.00000
  Sm4 Sm 0.80597 0.19403 0.84660 1.00000

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