Tm12(MnC3)5

Alexandria ALEX

Alex-ID: agm005580378 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Tm12(MnC3)5

Alex-ID

agm005580378

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

459.42

Å³

晶胞参数 a

4.9558

晶胞参数 b

10.3463

晶胞参数 c

10.3463

α 角

120.00

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

Tm12(MnC3)5

12.00 · 37.5%

5.00 · 15.6%

15.00 · 46.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3861

eV/atom

校正后总能量

-250.2187

原始总能量

-250.2187

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.6822

总磁矩

1.3851

μB

其他信息

原型 ID

A5B12C15_0_spg189

分解产物

Tm12(MnC3)5

计算时间

2023-06-08 13:04:35.128623

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: agm005580378).

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 agm005580378
data_agm005580378
_cell_length_a     4.95576
_cell_length_b     10.34632
_cell_length_c     10.34632
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.42319
_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 0.00000 0.18612 0.73137 1.00000
  Tm2 Tm 0.00000 0.54525 0.81388 1.00000
  Tm3 Tm 0.00000 0.26863 0.45475 1.00000
  Tm4 Tm 0.00000 0.73137 0.18612 1.00000
  Tm5 Tm 0.00000 0.81388 0.54525 1.00000
  Tm6 Tm 0.00000 0.45475 0.26863 1.00000
  Tm7 Tm 0.50000 0.56711 0.56711 1.00000
  Tm8 Tm 0.50000 1.00000 0.43289 1.00000
  Tm9 Tm 0.50000 0.43289 0.00000 1.00000
  Tm10 Tm 0.50000 0.20608 0.20608 1.00000
  Tm11 Tm 0.50000 0.00000 0.79392 1.00000
  Tm12 Tm 0.50000 0.79392 1.00000 1.00000
  Mn1 Mn 0.00000 0.84624 0.84624 1.00000
  Mn2 Mn 0.00000 0.00000 0.15376 1.00000
  Mn3 Mn 0.00000 0.15376 1.00000 1.00000
  Mn4 Mn 0.50000 0.33333 0.66667 1.00000
  Mn5 Mn 0.50000 0.66667 0.33333 1.00000
  C1 C 0.50000 0.19342 0.71957 1.00000
  C2 C 0.50000 0.52615 0.80658 1.00000
  C3 C 0.50000 0.28043 0.47385 1.00000
  C4 C 0.50000 0.71957 0.19342 1.00000
  C5 C 0.50000 0.80658 0.52615 1.00000
  C6 C 0.50000 0.47385 0.28043 1.00000
  C7 C 0.00000 0.67346 0.67346 1.00000
  C8 C 0.00000 0.00000 0.32654 1.00000
  C9 C 0.00000 0.32654 1.00000 1.00000
  C10 C 0.00000 0.54223 0.54223 1.00000
  C11 C 0.00000 0.00000 0.45777 1.00000
  C12 C 0.00000 0.45777 0.00000 1.00000
  C13 C 0.00000 0.20348 0.20348 1.00000
  C14 C 0.00000 1.00000 0.79652 1.00000
  C15 C 0.00000 0.79652 0.00000 1.00000

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