Th2Mn17C3

Alexandria ALEX

Alex-ID: agm005572909 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Th2Mn17C3

Alex-ID

agm005572909

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

274.73

Å³

晶胞参数 a

6.5401

晶胞参数 b

6.5401

晶胞参数 c

6.5401

α 角

83.50

β 角

83.50

γ 角

83.50

组成

元素组成（原子分数）

组成信息

化学式

Th2Mn17C3

2.00 · 9.1%

17.00 · 77.3%

3.00 · 13.6%

能量与稳定性

凸包上方能量

0.0071

eV/atom

形成能

-0.0803

eV/atom

校正后总能量

-200.1663

原始总能量

-200.1663

电子结构

间接带隙

0.0000

直接带隙

0.0064

费米能级态密度

26.7055

总磁矩

6.0672

μB

其他信息

原型 ID

A2B3C17_1_spg166

分解产物

Th3C2 Th(MnC)2 Mn

计算时间

2023-06-03 17:59:15.537657

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: agm005572909).

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 agm005572909
data_agm005572909
_cell_length_a     6.54014
_cell_length_b     6.54014
_cell_length_c     6.54014
_cell_angle_alpha  83.49971
_cell_angle_beta   83.49971
_cell_angle_gamma  83.49971
_cell_volume       274.72750
_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 0.35252 0.35252 0.35252 1.00000
  Th2 Th 0.64748 0.64748 0.64748 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 1.00000 0.71871 0.28129 1.00000
  Mn5 Mn 0.71871 0.28129 0.00000 1.00000
  Mn6 Mn 0.28129 1.00000 0.71871 1.00000
  Mn7 Mn 0.28129 0.71871 1.00000 1.00000
  Mn8 Mn 0.71871 0.00000 0.28129 1.00000
  Mn9 Mn 0.00000 0.28129 0.71871 1.00000
  Mn10 Mn 0.13204 0.66517 0.66517 1.00000
  Mn11 Mn 0.66517 0.66517 0.13204 1.00000
  Mn12 Mn 0.66517 0.13204 0.66517 1.00000
  Mn13 Mn 0.86796 0.33483 0.33483 1.00000
  Mn14 Mn 0.33483 0.33483 0.86796 1.00000
  Mn15 Mn 0.33483 0.86796 0.33483 1.00000
  Mn16 Mn 0.09172 0.09172 0.09172 1.00000
  Mn17 Mn 0.90828 0.90828 0.90828 1.00000
  C1 C 0.00000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.50000 1.00000

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