Sc36Tl5Ni13

Alexandria ALEX

Alex-ID: agm009242591 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sc36Tl5Ni13

Alex-ID

agm009242591

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,107.04

Å³

晶胞参数 a

7.8277

晶胞参数 b

7.8277

晶胞参数 c

20.2345

α 角

76.69

β 角

76.69

γ 角

68.38

组成

元素组成（原子分数）

组成信息

化学式

Sc36Tl5Ni13

36.00 · 66.7%

5.00 · 9.3%

13.00 · 24.1%

能量与稳定性

凸包上方能量

0.0003

eV/atom

形成能

-0.3520

eV/atom

校正后总能量

-333.9662

原始总能量

-333.9661

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

57.7127

总磁矩

0.0000

μB

其他信息

原型 ID

A5B13C36_0_spg12

分解产物

Sc12TlNi5 Sc2Tl

计算时间

2024-11-13 21:25:38.641057

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: agm009242591).

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 agm009242591
data_agm009242591
_cell_length_a     7.82768
_cell_length_b     7.82768
_cell_length_c     20.23451
_cell_angle_alpha  76.69178
_cell_angle_beta   76.69178
_cell_angle_gamma  68.37633
_cell_volume       1107.04193
_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
  Sc1 Sc 0.10488 0.10488 0.33881 1.00000
  Sc2 Sc 0.43935 0.43935 0.67452 1.00000
  Sc3 Sc 0.78643 0.78643 0.00872 1.00000
  Sc4 Sc 0.89512 0.89512 0.66119 1.00000
  Sc5 Sc 0.21357 0.21357 0.99128 1.00000
  Sc6 Sc 0.56065 0.56065 0.32548 1.00000
  Sc7 Sc 0.75046 0.75046 0.51922 1.00000
  Sc8 Sc 0.08051 0.08051 0.86511 1.00000
  Sc9 Sc 0.42151 0.42151 0.17922 1.00000
  Sc10 Sc 0.24954 0.24954 0.48078 1.00000
  Sc11 Sc 0.57849 0.57849 0.82078 1.00000
  Sc12 Sc 0.91949 0.91949 0.13489 1.00000
  Sc13 Sc 0.81903 0.41562 0.44109 1.00000
  Sc14 Sc 0.15231 0.75247 0.77768 1.00000
  Sc15 Sc 0.48324 0.08284 0.10548 1.00000
  Sc16 Sc 0.58438 0.18097 0.55891 1.00000
  Sc17 Sc 0.91716 0.51676 0.89452 1.00000
  Sc18 Sc 0.24753 0.84769 0.22232 1.00000
  Sc19 Sc 0.18097 0.58438 0.55891 1.00000
  Sc20 Sc 0.51676 0.91716 0.89452 1.00000
  Sc21 Sc 0.84769 0.24753 0.22232 1.00000
  Sc22 Sc 0.41562 0.81903 0.44109 1.00000
  Sc23 Sc 0.75247 0.15231 0.77768 1.00000
  Sc24 Sc 0.08284 0.48324 0.10548 1.00000
  Sc25 Sc 0.31372 0.89855 0.60445 1.00000
  Sc26 Sc 0.65714 0.21690 0.94213 1.00000
  Sc27 Sc 0.97842 0.56776 0.26683 1.00000
  Sc28 Sc 0.10145 0.68628 0.39555 1.00000
  Sc29 Sc 0.43224 0.02158 0.73317 1.00000
  Sc30 Sc 0.78310 0.34286 0.05787 1.00000
  Sc31 Sc 0.89855 0.31372 0.60445 1.00000
  Sc32 Sc 0.21690 0.65714 0.94213 1.00000
  Sc33 Sc 0.56776 0.97842 0.26683 1.00000
  Sc34 Sc 0.68628 0.10145 0.39555 1.00000
  Sc35 Sc 0.02158 0.43224 0.73317 1.00000
  Sc36 Sc 0.34286 0.78310 0.05787 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.33371 0.33371 0.83424 1.00000
  Tl3 Tl 0.66629 0.66629 0.16576 1.00000
  Tl4 Tl 0.33362 0.33362 0.32973 1.00000
  Tl5 Tl 0.66638 0.66638 0.67027 1.00000
  Ni1 Ni 0.45294 0.45294 0.45188 1.00000
  Ni2 Ni 0.78439 0.78439 0.78628 1.00000
  Ni3 Ni 0.11965 0.11965 0.11819 1.00000
  Ni4 Ni 0.54706 0.54706 0.54812 1.00000
  Ni5 Ni 0.88035 0.88035 0.88181 1.00000
  Ni6 Ni 0.21561 0.21561 0.21372 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  Ni8 Ni 0.74664 0.74664 0.37602 1.00000
  Ni9 Ni 0.08041 0.08041 0.70998 1.00000
  Ni10 Ni 0.41604 0.41604 0.04193 1.00000
  Ni11 Ni 0.25336 0.25336 0.62398 1.00000
  Ni12 Ni 0.58396 0.58396 0.95807 1.00000
  Ni13 Ni 0.91959 0.91959 0.29002 1.00000

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