CaTb(SmHg2)2

Alexandria ALEX

Alex-ID: agm034139658 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

CaTb(SmHg2)2

Alex-ID

agm034139658

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

431.21

Å³

晶胞参数 a

7.5708

晶胞参数 b

7.5708

晶胞参数 c

7.5233

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

CaTb(SmHg2)2

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0088

eV/atom

形成能

-0.4731

eV/atom

校正后总能量

-42.6205

原始总能量

-42.6205

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.6466

总磁矩

0.7925

μB

其他信息

原型 ID

ABC2D4_471_spg47

分解产物

CaTb(SmHg2)2

计算时间

2024-10-03 06:35:01.815715

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: agm034139658).

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 agm034139658
data_agm034139658
_cell_length_a     7.57077
_cell_length_b     7.57077
_cell_length_c     7.52333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.21181
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.25136 0.25136 0.25373 1.00000
  Hg2 Hg 0.25136 0.25136 0.74627 1.00000
  Hg3 Hg 0.74864 0.74864 0.25373 1.00000
  Hg4 Hg 0.74864 0.74864 0.74627 1.00000
  Hg5 Hg 0.74864 0.25136 0.25373 1.00000
  Hg6 Hg 0.25136 0.74864 0.25373 1.00000
  Hg7 Hg 0.74864 0.25136 0.74627 1.00000
  Hg8 Hg 0.25136 0.74864 0.74627 1.00000

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