Tb3Nd5Sm4

Alexandria ALEX

Alex-ID: agm005697302 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tb3Nd5Sm4

Alex-ID

agm005697302

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

406.83

Å³

晶胞参数 a

7.2610

晶胞参数 b

11.4910

晶胞参数 c

13.1023

α 角

151.30

β 角

56.41

γ 角

129.20

组成

元素组成（原子分数）

组成信息

化学式

Tb3Nd5Sm4

3.00 · 25.0%

5.00 · 41.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0198

eV/atom

形成能

0.0168

eV/atom

校正后总能量

-56.4513

原始总能量

-56.4513

电子结构

间接带隙

0.0000

直接带隙

0.0086

费米能级态密度

16.5606

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

Nd3Sm5 Tb4Nd3Sm Nd

计算时间

2023-06-29 12:50:23.091218

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: agm005697302).

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

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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 agm005697302
data_agm005697302
_cell_length_a     7.26102
_cell_length_b     11.49096
_cell_length_c     13.10227
_cell_angle_alpha  151.29997
_cell_angle_beta   56.41131
_cell_angle_gamma  129.20020
_cell_volume       406.82890
_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
  Tb1 Tb 0.58374 0.16706 0.33344 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.41626 0.83294 0.66656 1.00000
  Nd1 Nd 0.33435 0.66576 0.83162 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.75021 0.49862 0.99887 1.00000
  Nd4 Nd 0.24979 0.50138 0.00113 1.00000
  Nd5 Nd 0.66565 0.33424 0.16838 1.00000
  Sm1 Sm 0.91608 0.83209 0.66586 1.00000
  Sm2 Sm 0.83467 0.66868 0.83400 1.00000
  Sm3 Sm 0.16533 0.33132 0.16600 1.00000
  Sm4 Sm 0.08392 0.16791 0.33414 1.00000

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