La5(PmNd6)2

Alexandria ALEX

Alex-ID: agm005649201 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La5(PmNd6)2

Alex-ID

agm005649201

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

697.51

Å³

晶胞参数 a

10.6748

晶胞参数 b

9.6568

晶胞参数 c

11.4170

α 角

54.13

β 角

90.00

γ 角

123.55

组成

元素组成（原子分数）

组成信息

化学式

La5(PmNd6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.1065

eV/atom

形成能

0.1013

eV/atom

校正后总能量

-89.4817

原始总能量

-89.4817

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

32.6085

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C12_420_spg12

分解产物

La3Nd5 Pm2Nd Nd

计算时间

2023-06-26 02:03:47.646279

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: agm005649201).

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 agm005649201
data_agm005649201
_cell_length_a     10.67482
_cell_length_b     9.65685
_cell_length_c     11.41697
_cell_angle_alpha  54.13367
_cell_angle_beta   89.99991
_cell_angle_gamma  123.55300
_cell_volume       697.50585
_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 0.22091 0.44182 0.68585 1.00000
  La2 La 0.30386 0.60772 0.29362 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.69614 0.39228 0.70638 1.00000
  La5 La 0.77909 0.55818 0.31415 1.00000
  Pm1 Pm 0.74899 0.00000 1.00000 1.00000
  Pm2 Pm 0.25101 1.00000 0.00000 1.00000
  Nd1 Nd 0.09446 0.18893 0.10082 1.00000
  Nd2 Nd 0.03287 0.59164 0.80819 1.00000
  Nd3 Nd 0.55878 0.59164 0.80819 1.00000
  Nd4 Nd 0.13678 0.79490 0.39905 1.00000
  Nd5 Nd 0.65813 0.79490 0.39905 1.00000
  Nd6 Nd 0.40198 0.80396 0.88187 1.00000
  Nd7 Nd 0.59802 0.19604 0.11813 1.00000
  Nd8 Nd 0.86322 0.20510 0.60095 1.00000
  Nd9 Nd 0.34187 0.20510 0.60095 1.00000
  Nd10 Nd 0.96713 0.40836 0.19181 1.00000
  Nd11 Nd 0.44122 0.40836 0.19181 1.00000
  Nd12 Nd 0.90554 0.81107 0.89918 1.00000

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