Th5Zr3(Ni4Sb3)4

Alexandria ALEX

Alex-ID: agm017255896 · 空间群: P31m (#157)

Alexandria Database API

基础信息

化学式

Th5Zr3(Ni4Sb3)4

Alex-ID

agm017255896

元素数

位点数

空间群

P31m (#157)

晶系

trigonal

体积

676.17

Å³

晶胞参数 a

13.4489

晶胞参数 b

13.4489

晶胞参数 c

4.3169

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Th5Zr3(Ni4Sb3)4

5.00 · 13.9%

3.00 · 8.3%

16.00 · 44.4%

12.00 · 33.3%

能量与稳定性

凸包上方能量

0.0567

eV/atom

形成能

-0.5974

eV/atom

校正后总能量

-226.2731

原始总能量

-226.2731

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

18.7315

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12D16_0_spg189

分解产物

Zr2Ni7 ZrNi2Sb Th3Ni3Sb4 NiSb

计算时间

2025-01-13 13:31:53

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: agm017255896).

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 agm017255896
data_agm017255896
_cell_length_a     13.44886
_cell_length_b     13.44886
_cell_length_c     4.31688
_cell_angle_alpha  90.00005
_cell_angle_beta   89.99995
_cell_angle_gamma  59.99655
_cell_volume       676.16995
_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
  Th1 Th 0.19313 0.00020 0.53001 1.00000
  Th2 Th 0.80650 0.19350 0.53008 1.00000
  Th3 Th 0.99980 0.80687 0.53001 1.00000
  Th4 Th 0.33313 0.33352 0.96169 1.00000
  Th5 Th 0.66648 0.66687 0.96169 1.00000
  Zr1 Zr 0.58602 0.00017 0.97713 1.00000
  Zr2 Zr 0.41361 0.58639 0.97710 1.00000
  Zr3 Zr 0.99983 0.41398 0.97713 1.00000
  Ni1 Ni 0.72768 0.00019 0.53648 1.00000
  Ni2 Ni 0.27196 0.72804 0.53636 1.00000
  Ni3 Ni 0.99981 0.27232 0.53648 1.00000
  Ni4 Ni 0.18612 0.18467 0.94894 1.00000
  Ni5 Ni 0.62899 0.18650 0.94886 1.00000
  Ni6 Ni 0.18436 0.62937 0.94889 1.00000
  Ni7 Ni 0.81533 0.81388 0.94894 1.00000
  Ni8 Ni 0.81350 0.37101 0.94886 1.00000
  Ni9 Ni 0.37063 0.81564 0.94889 1.00000
  Ni10 Ni 0.37736 0.11573 0.54915 1.00000
  Ni11 Ni 0.50671 0.37769 0.54931 1.00000
  Ni12 Ni 0.11543 0.50706 0.54913 1.00000
  Ni13 Ni 0.88427 0.62264 0.54915 1.00000
  Ni14 Ni 0.62231 0.49329 0.54931 1.00000
  Ni15 Ni 0.49294 0.88457 0.54913 1.00000
  Ni16 Ni 0.99978 0.00022 0.96423 1.00000
  Sb1 Sb 0.82108 0.00020 0.03728 1.00000
  Sb2 Sb 0.17851 0.82149 0.03718 1.00000
  Sb3 Sb 0.99980 0.17892 0.03728 1.00000
  Sb4 Sb 0.17703 0.29433 0.46176 1.00000
  Sb5 Sb 0.52842 0.17737 0.46173 1.00000
  Sb6 Sb 0.29402 0.52879 0.46173 1.00000
  Sb7 Sb 0.70567 0.82297 0.46176 1.00000
  Sb8 Sb 0.82263 0.47158 0.46173 1.00000
  Sb9 Sb 0.47121 0.70598 0.46173 1.00000
  Sb10 Sb 0.37475 0.00015 0.04186 1.00000
  Sb11 Sb 0.62489 0.37511 0.04200 1.00000
  Sb12 Sb 0.99985 0.62525 0.04186 1.00000

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