Tb3(Sm4Zr)2

Alexandria ALEX

Alex-ID: agm010237474 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tb3(Sm4Zr)2

Alex-ID

agm010237474

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

405.62

Å³

晶胞参数 a

6.0931

晶胞参数 b

6.1367

晶胞参数 c

11.1936

α 角

100.61

β 角

89.80

γ 角

99.49

组成

元素组成（原子分数）

组成信息

化学式

Tb3(Sm4Zr)2

3.00 · 23.1%

8.00 · 61.5%

2.00 · 15.4%

能量与稳定性

凸包上方能量

0.0802

eV/atom

形成能

0.0791

eV/atom

校正后总能量

-67.7533

原始总能量

-67.7533

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.4329

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_211_spg12

分解产物

Tb2Sm Sm Zr

计算时间

2024-06-28 10:31:20.056748

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: agm010237474).

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 agm010237474
data_agm010237474
_cell_length_a     6.09315
_cell_length_b     6.13673
_cell_length_c     11.19364
_cell_angle_alpha  100.60890
_cell_angle_beta   89.80084
_cell_angle_gamma  99.48743
_cell_volume       405.61515
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.46110 0.76963 0.07662 1.00000
  Tb3 Tb 0.53890 0.23037 0.92338 1.00000
  Sm1 Sm 0.07860 0.46205 0.83933 1.00000
  Sm2 Sm 0.92140 0.53795 0.16067 1.00000
  Sm3 Sm 0.14443 0.91980 0.68323 1.00000
  Sm4 Sm 0.85557 0.08020 0.31677 1.00000
  Sm5 Sm 0.39262 0.31115 0.24185 1.00000
  Sm6 Sm 0.30512 0.83702 0.39160 1.00000
  Sm7 Sm 0.69488 0.16298 0.60840 1.00000
  Sm8 Sm 0.60738 0.68885 0.75815 1.00000
  Zr1 Zr 0.76709 0.60145 0.46526 1.00000
  Zr2 Zr 0.23291 0.39855 0.53474 1.00000

获取直接链接