Tb(Sm6Np)2

Alexandria ALEX

Alex-ID: agm012145607 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tb(Sm6Np)2

Alex-ID

agm012145607

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

968.38

Å³

晶胞参数 a

7.9474

晶胞参数 b

6.2090

晶胞参数 c

23.3649

α 角

89.49

β 角

97.28

γ 角

58.23

组成

元素组成（原子分数）

组成信息

化学式

Tb(Sm6Np)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

0.1938

eV/atom

形成能

0.1935

eV/atom

校正后总能量

-168.5865

原始总能量

-168.5865

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

62.9129

总磁矩

17.7694

μB

其他信息

原型 ID

AB2C12_137_spg12

分解产物

Tb2Sm Sm Np

计算时间

2024-06-02 05:48:35.678415

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: agm012145607).

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 agm012145607
data_agm012145607
_cell_length_a     7.94742
_cell_length_b     6.20904
_cell_length_c     23.36494
_cell_angle_alpha  89.49389
_cell_angle_beta   97.28025
_cell_angle_gamma  58.22772
_cell_volume       968.37648
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.79473 0.30917 0.80024 1.00000
  Sm2 Sm 0.29777 0.78170 0.79421 1.00000
  Sm3 Sm 0.10168 0.93155 0.93260 1.00000
  Sm4 Sm 0.69798 0.86930 0.86684 1.00000
  Sm5 Sm 0.99431 0.81762 0.32750 1.00000
  Sm6 Sm 0.80155 0.63617 0.14161 1.00000
  Sm7 Sm 0.10228 0.60269 0.61011 1.00000
  Sm8 Sm 0.49228 0.34493 0.33465 1.00000
  Sm9 Sm 0.59835 0.43249 0.93429 1.00000
  Sm10 Sm 0.40165 0.56751 0.06571 1.00000
  Sm11 Sm 0.19655 0.04052 0.53480 1.00000
  Sm12 Sm 0.39646 0.90626 0.40012 1.00000
  Sm13 Sm 0.00569 0.18238 0.67250 1.00000
  Sm14 Sm 0.29368 0.47141 0.46972 1.00000
  Sm15 Sm 0.89832 0.06845 0.06740 1.00000
  Sm16 Sm 0.80345 0.95948 0.46520 1.00000
  Sm17 Sm 0.70632 0.52859 0.53028 1.00000
  Sm18 Sm 0.70223 0.21830 0.20579 1.00000
  Sm19 Sm 0.60354 0.09374 0.59988 1.00000
  Sm20 Sm 0.50772 0.65507 0.66535 1.00000
  Sm21 Sm 0.19845 0.36383 0.85839 1.00000
  Sm22 Sm 0.20527 0.69083 0.19976 1.00000
  Sm23 Sm 0.89772 0.39731 0.38989 1.00000
  Sm24 Sm 0.30202 0.13070 0.13316 1.00000
  Np1 Np 0.15350 0.20867 0.26556 1.00000
  Np2 Np 0.54419 0.82864 0.26711 1.00000
  Np3 Np 0.45581 0.17136 0.73289 1.00000
  Np4 Np 0.84650 0.79133 0.73444 1.00000

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