Ac6TlNi3

Alexandria ALEX

Alex-ID: agm005990143 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ac6TlNi3

Alex-ID

agm005990143

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

674.90

Å³

晶胞参数 a

4.2493

晶胞参数 b

12.6896

晶胞参数 c

13.1130

α 角

107.35

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

Ac6TlNi3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0653

eV/atom

形成能

-0.1872

eV/atom

校正后总能量

-92.4811

原始总能量

-92.4811

电子结构

间接带隙

0.0000

直接带隙

0.0198

费米能级态密度

20.7028

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_257_spg11

分解产物

Ac5Tl4 Ac3(TlNi)2 Ac12TlNi6

计算时间

2023-10-12 05:06:35

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: agm005990143).

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 agm005990143
data_agm005990143
_cell_length_a     4.24933
_cell_length_b     12.68959
_cell_length_c     13.11295
_cell_angle_alpha  107.35151
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       674.90263
_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
  Ac1 Ac 0.75000 0.48394 0.61532 1.00000
  Ac2 Ac 0.25000 0.51606 0.38468 1.00000
  Ac3 Ac 0.75000 0.91773 0.08177 1.00000
  Ac4 Ac 0.25000 0.08227 0.91823 1.00000
  Ac5 Ac 0.75000 0.38652 0.05152 1.00000
  Ac6 Ac 0.25000 0.61348 0.94848 1.00000
  Ac7 Ac 0.75000 0.70115 0.25517 1.00000
  Ac8 Ac 0.25000 0.29885 0.74483 1.00000
  Ac9 Ac 0.75000 0.15091 0.47092 1.00000
  Ac10 Ac 0.25000 0.84909 0.52908 1.00000
  Ac11 Ac 0.75000 0.79761 0.76386 1.00000
  Ac12 Ac 0.25000 0.20239 0.23614 1.00000
  Tl1 Tl 0.75000 0.05538 0.69396 1.00000
  Tl2 Tl 0.25000 0.94462 0.30604 1.00000
  Ni1 Ni 0.75000 0.46050 0.83941 1.00000
  Ni2 Ni 0.25000 0.53950 0.16059 1.00000
  Ni3 Ni 0.75000 0.67013 0.48990 1.00000
  Ni4 Ni 0.25000 0.32987 0.51010 1.00000
  Ni5 Ni 0.75000 0.15181 0.08146 1.00000
  Ni6 Ni 0.25000 0.84819 0.91854 1.00000

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