Tl14Cd9Ni2

Alexandria ALEX

Alex-ID: agm008099731 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tl14Cd9Ni2

Alex-ID

agm008099731

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

689.96

Å³

晶胞参数 a

6.1307

晶胞参数 b

7.5633

晶胞参数 c

15.0223

α 角

96.02

β 角

90.36

γ 角

95.03

组成

元素组成（原子分数）

组成信息

化学式

Tl14Cd9Ni2

14.00 · 56.0%

9.00 · 36.0%

2.00 · 8.0%

能量与稳定性

凸包上方能量

0.0966

eV/atom

形成能

0.0854

eV/atom

校正后总能量

-50.8723

原始总能量

-50.8723

电子结构

间接带隙

0.0000

直接带隙

0.0366

费米能级态密度

9.2996

总磁矩

0.0000

μB

其他信息

原型 ID

A2B9C14_60_spg2

分解产物

Cd3Ni Tl Tl5Cd2

计算时间

2024-07-19 08:14:38.112961

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: agm008099731).

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 agm008099731
data_agm008099731
_cell_length_a     6.13073
_cell_length_b     7.56327
_cell_length_c     15.02234
_cell_angle_alpha  96.02413
_cell_angle_beta   90.35921
_cell_angle_gamma  95.02996
_cell_volume       689.96270
_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
  Tl1 Tl 0.87785 0.22167 0.84204 1.00000
  Tl2 Tl 0.69650 0.89252 0.45778 1.00000
  Tl3 Tl 0.88022 0.34840 0.61687 1.00000
  Tl4 Tl 0.28231 0.32630 0.16422 1.00000
  Tl5 Tl 0.71769 0.67370 0.83578 1.00000
  Tl6 Tl 0.22696 0.85574 0.80044 1.00000
  Tl7 Tl 0.23246 0.54450 0.94413 1.00000
  Tl8 Tl 0.56651 0.42897 0.39569 1.00000
  Tl9 Tl 0.43349 0.57103 0.60431 1.00000
  Tl10 Tl 0.76754 0.45550 0.05587 1.00000
  Tl11 Tl 0.77304 0.14426 0.19956 1.00000
  Tl12 Tl 0.11978 0.65160 0.38313 1.00000
  Tl13 Tl 0.30350 0.10748 0.54222 1.00000
  Tl14 Tl 0.12215 0.77833 0.15796 1.00000
  Cd1 Cd 0.60621 0.69340 0.23821 1.00000
  Cd2 Cd 0.36637 0.03562 0.31740 1.00000
  Cd3 Cd 0.55745 0.84447 0.04745 1.00000
  Cd4 Cd 0.00000 0.00000 0.00000 1.00000
  Cd5 Cd 0.99508 0.75235 0.60207 1.00000
  Cd6 Cd 0.00492 0.24765 0.39793 1.00000
  Cd7 Cd 0.44255 0.15553 0.95255 1.00000
  Cd8 Cd 0.63363 0.96438 0.68260 1.00000
  Cd9 Cd 0.39379 0.30660 0.76179 1.00000
  Ni1 Ni 0.93680 0.91838 0.30997 1.00000
  Ni2 Ni 0.06320 0.08162 0.69003 1.00000

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