Th6PtC4

Alexandria ALEX

Alex-ID: agm006068596 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Th6PtC4

Alex-ID

agm006068596

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

470.11

Å³

晶胞参数 a

3.8066

晶胞参数 b

6.5433

晶胞参数 c

19.7270

α 角

90.00

β 角

90.00

γ 角

106.91

组成

元素组成（原子分数）

组成信息

化学式

Th6PtC4

12.00 · 54.5%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4648

eV/atom

校正后总能量

-185.2609

原始总能量

-185.2609

电子结构

间接带隙

0.0000

直接带隙

0.0125

费米能级态密度

17.8816

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_36_spg63

分解产物

Th6PtC4

计算时间

2023-10-03 12:18:54

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: agm006068596).

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 agm006068596
data_agm006068596
_cell_length_a     3.80658
_cell_length_b     6.54327
_cell_length_c     19.72705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.91052
_cell_volume       470.10547
_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
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.04643 0.09287 0.34670 1.00000
  Th4 Th 0.95357 0.90713 0.65330 1.00000
  Th5 Th 0.95357 0.90713 0.84670 1.00000
  Th6 Th 0.04643 0.09287 0.15330 1.00000
  Th7 Th 0.77716 0.55433 0.42094 1.00000
  Th8 Th 0.22284 0.44567 0.57906 1.00000
  Th9 Th 0.22284 0.44567 0.92094 1.00000
  Th10 Th 0.77716 0.55433 0.07906 1.00000
  Th11 Th 0.34534 0.69067 0.25000 1.00000
  Th12 Th 0.65466 0.30933 0.75000 1.00000
  Pt1 Pt 0.66778 0.33555 0.25000 1.00000
  Pt2 Pt 0.33222 0.66445 0.75000 1.00000
  C1 C 0.85813 0.71626 0.53994 1.00000
  C2 C 0.41521 0.83043 0.12569 1.00000
  C3 C 0.14187 0.28374 0.46006 1.00000
  C4 C 0.58479 0.16957 0.87431 1.00000
  C5 C 0.85813 0.71626 0.96006 1.00000
  C6 C 0.14187 0.28374 0.03994 1.00000
  C7 C 0.58479 0.16957 0.62569 1.00000
  C8 C 0.41521 0.83043 0.37431 1.00000

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