Tm3(ZnHg)4

Alexandria ALEX

Alex-ID: agm005696543 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Tm3(ZnHg)4

Alex-ID

agm005696543

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

233.59

Å³

晶胞参数 a

3.4835

晶胞参数 b

4.6673

晶胞参数 c

14.6550

α 角

80.92

β 角

83.20

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Tm3(ZnHg)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0461

eV/atom

形成能

-0.2767

eV/atom

校正后总能量

-23.0147

原始总能量

-23.0147

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.4339

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

TmHg3 Tm3Hg5 TmZn3

计算时间

2023-07-02 02:29:20.495324

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: agm005696543).

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

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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 agm005696543
data_agm005696543
_cell_length_a     3.48354
_cell_length_b     4.66727
_cell_length_c     14.65501
_cell_angle_alpha  80.91973
_cell_angle_beta   83.19837
_cell_angle_gamma  90.01348
_cell_volume       233.58519
_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
  Tm1 Tm 0.14308 0.64404 0.71411 1.00000
  Tm2 Tm 0.85695 0.35599 0.28589 1.00000
  Tm3 Tm 0.00002 0.00002 0.99998 1.00000
  Zn1 Zn 0.59422 0.09360 0.81340 1.00000
  Zn2 Zn 0.26335 0.26209 0.47393 1.00000
  Zn3 Zn 0.73666 0.73792 0.52610 1.00000
  Zn4 Zn 0.40580 0.90643 0.18660 1.00000
  Hg1 Hg 0.55202 0.55049 0.89965 1.00000
  Hg2 Hg 0.44803 0.44955 0.10033 1.00000
  Hg3 Hg 0.31449 0.81271 0.37213 1.00000
  Hg4 Hg 0.68553 0.18731 0.62788 1.00000

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