DyTh(Co3B2)2

Alexandria ALEX

Alex-ID: agm022014530 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

DyTh(Co3B2)2

Alex-ID

agm022014530

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

134.27

Å³

晶胞参数 a

3.0976

晶胞参数 b

5.0059

晶胞参数 c

8.6593

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

DyTh(Co3B2)2

1.00 · 8.3%

6.00 · 50.0%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-0.4756

eV/atom

校正后总能量

-87.1858

原始总能量

-87.1858

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.0598

总磁矩

0.0004

μB

其他信息

原型 ID

ABC4D6_60_spg47

分解产物

Dy3(Co4B3)2 Th2Co7B3 ThCo3B2 Th(Co2B)6

计算时间

2024-08-25 11:23:22.806595

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: agm022014530).

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 agm022014530
data_agm022014530
_cell_length_a     3.09765
_cell_length_b     5.00588
_cell_length_c     8.65927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.27436
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.74949 0.74787 1.00000
  Co4 Co 0.00000 0.25051 0.25213 1.00000
  Co5 Co 0.00000 0.25051 0.74787 1.00000
  Co6 Co 0.00000 0.74949 0.25213 1.00000
  B1 B 0.50000 0.50000 0.82945 1.00000
  B2 B 0.50000 0.00000 0.33722 1.00000
  B3 B 0.50000 0.00000 0.66278 1.00000
  B4 B 0.50000 0.50000 0.17055 1.00000

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