Tb8Ce2Th3

Alexandria ALEX

Alex-ID: agm005649358 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Tb8Ce2Th3

Alex-ID

agm005649358

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

845.98

Å³

晶胞参数 a

13.1093

晶胞参数 b

9.0584

晶胞参数 c

12.2454

α 角

112.93

β 角

57.44

γ 角

136.35

组成

元素组成（原子分数）

组成信息

化学式

Tb8Ce2Th3

16.00 · 61.5%

4.00 · 15.4%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.2407

eV/atom

形成能

0.2317

eV/atom

校正后总能量

-136.3616

原始总能量

-136.3616

电子结构

间接带隙

0.0000

直接带隙

0.0033

费米能级态密度

56.1086

总磁矩

4.1459

μB

其他信息

原型 ID

A2B3C8_327_spg15

分解产物

Ce3Th CeTh3 Tb

计算时间

2023-06-18 17:00:09.318460

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: agm005649358).

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 agm005649358
data_agm005649358
_cell_length_a     13.10926
_cell_length_b     9.05844
_cell_length_c     12.24541
_cell_angle_alpha  112.93452
_cell_angle_beta   57.44285
_cell_angle_gamma  136.35069
_cell_volume       845.97906
_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 0.66734 0.71662 0.91440 1.00000
  Tb2 Tb 0.54893 0.71666 0.58544 1.00000
  Tb3 Tb 0.08307 0.08927 0.69325 1.00000
  Tb4 Tb 0.88365 0.57079 0.78856 1.00000
  Tb5 Tb 0.49375 0.91047 0.19357 1.00000
  Tb6 Tb 0.81332 0.42885 0.28823 1.00000
  Tb7 Tb 0.16213 0.74663 0.49286 1.00000
  Tb8 Tb 0.91573 0.25334 0.99242 1.00000
  Tb9 Tb 0.08427 0.74666 0.00758 1.00000
  Tb10 Tb 0.83787 0.25337 0.50714 1.00000
  Tb11 Tb 0.91693 0.91073 0.30675 1.00000
  Tb12 Tb 0.50625 0.08953 0.80643 1.00000
  Tb13 Tb 0.11635 0.42921 0.21144 1.00000
  Tb14 Tb 0.18668 0.57115 0.71177 1.00000
  Tb15 Tb 0.45107 0.28334 0.41456 1.00000
  Tb16 Tb 0.33266 0.28338 0.08560 1.00000
  Ce1 Ce 0.65232 0.33527 0.06569 1.00000
  Ce2 Ce 0.81603 0.66382 0.56585 1.00000
  Ce3 Ce 0.18397 0.33618 0.43415 1.00000
  Ce4 Ce 0.34768 0.66473 0.93431 1.00000
  Th1 Th 0.61544 0.73023 0.24974 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.79514 0.09002 0.74964 1.00000
  Th4 Th 0.20486 0.90998 0.25036 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Th6 Th 0.38456 0.26977 0.75026 1.00000

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