La3(NdSm4)2

Alexandria ALEX

Alex-ID: agm005607111 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

La3(NdSm4)2

Alex-ID

agm005607111

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

453.08

Å³

晶胞参数 a

6.3577

晶胞参数 b

6.3509

晶胞参数 c

11.5820

α 角

79.49

β 角

90.05

γ 角

99.65

组成

元素组成（原子分数）

组成信息

化学式

La3(NdSm4)2

3.00 · 23.1%

2.00 · 15.4%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.0269

eV/atom

形成能

0.0222

eV/atom

校正后总能量

-61.8261

原始总能量

-61.8261

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.6065

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_364_spg2

分解产物

LaNd3Sm4 NdSm5 La3NdSm4

计算时间

2023-06-15 23:07:02.127862

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: agm005607111).

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 agm005607111
data_agm005607111
_cell_length_a     6.35769
_cell_length_b     6.35092
_cell_length_c     11.58195
_cell_angle_alpha  79.48880
_cell_angle_beta   90.05412
_cell_angle_gamma  99.65112
_cell_volume       453.07973
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.53820 0.22932 0.07771 1.00000
  La3 La 0.46180 0.77068 0.92229 1.00000
  Nd1 Nd 0.76849 0.61549 0.53781 1.00000
  Nd2 Nd 0.23151 0.38451 0.46219 1.00000
  Sm1 Sm 0.07599 0.46199 0.15635 1.00000
  Sm2 Sm 0.92401 0.53801 0.84365 1.00000
  Sm3 Sm 0.15296 0.92273 0.30976 1.00000
  Sm4 Sm 0.84704 0.07727 0.69024 1.00000
  Sm5 Sm 0.30677 0.84664 0.61428 1.00000
  Sm6 Sm 0.38618 0.30861 0.76672 1.00000
  Sm7 Sm 0.61382 0.69139 0.23328 1.00000
  Sm8 Sm 0.69323 0.15336 0.38572 1.00000

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