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KTlHg14

Alexandria ALEX

Alex-ID: agm005758486 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
KTlHg14
Alex-ID
agm005758486
元素数
3
位点数
32
空间群
Imma (#74)
晶系
orthorhombic
体积
986.20
ų
晶胞参数 a
11.9450
Å
晶胞参数 b
10.9836
Å
晶胞参数 c
10.9832
Å
α 角
82.57
°
β 角
57.06
°
γ 角
57.06
°

组成

元素组成（原子分数）
组成信息
化学式
KTlHg14
K
2.00 · 6.3%
Tl
2.00 · 6.3%
Hg
28.00 · 87.5%

能量与稳定性

凸包上方能量
0.0605
eV/atom
形成能
0.0111
eV/atom
校正后总能量
-16.6866
eV
原始总能量
-16.6866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
7.4388
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_28_spg74

分解产物

Tl4Hg3 K2Hg7 Hg

计算时间

2023-07-18 21:34:30.686005

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: agm005758486).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005758486
data_agm005758486
_cell_length_a     11.94502
_cell_length_b     10.98364
_cell_length_c     10.98322
_cell_angle_alpha  82.56750
_cell_angle_beta   57.06087
_cell_angle_gamma  57.05746
_cell_volume       986.20282
_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
  K1 K 0.25000 0.39740 0.10260 1.00000
  K2 K 0.75000 0.60260 0.89740 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 1.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.62603 0.36891 0.37904 1.00000
  Hg2 Hg 0.37397 0.63109 0.62096 1.00000
  Hg3 Hg 0.12602 0.87904 0.86891 1.00000
  Hg4 Hg 0.87398 0.12096 0.13109 1.00000
  Hg5 Hg 0.10145 0.32464 0.47247 1.00000
  Hg6 Hg 0.89855 0.67536 0.52753 1.00000
  Hg7 Hg 0.60145 0.97247 0.82464 1.00000
  Hg8 Hg 0.39855 0.02753 0.17536 1.00000
  Hg9 Hg 0.10400 0.11560 0.67640 1.00000
  Hg10 Hg 0.89600 0.88440 0.32360 1.00000
  Hg11 Hg 0.60400 0.17640 0.61560 1.00000
  Hg12 Hg 0.39600 0.82360 0.38440 1.00000
  Hg13 Hg 0.77439 0.56124 0.22487 1.00000
  Hg14 Hg 0.56049 0.43877 0.77513 1.00000
  Hg15 Hg 0.27439 0.72487 0.06123 1.00000
  Hg16 Hg 0.06050 0.27513 0.93876 1.00000
  Hg17 Hg 0.22561 0.43876 0.77513 1.00000
  Hg18 Hg 0.43951 0.56123 0.22487 1.00000
  Hg19 Hg 0.72561 0.27513 0.93877 1.00000
  Hg20 Hg 0.93950 0.72487 0.06124 1.00000
  Hg21 Hg 0.36918 0.93409 0.83180 1.00000
  Hg22 Hg 0.13506 0.06591 0.16820 1.00000
  Hg23 Hg 0.86918 0.33180 0.43409 1.00000
  Hg24 Hg 0.63507 0.66820 0.56591 1.00000
  Hg25 Hg 0.63082 0.06591 0.16820 1.00000
  Hg26 Hg 0.86494 0.93409 0.83180 1.00000
  Hg27 Hg 0.13082 0.66820 0.56591 1.00000
  Hg28 Hg 0.36493 0.33180 0.43409 1.00000
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