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TbThMn17C2

Alexandria ALEX

Alex-ID: agm021572014 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
TbThMn17C2
Alex-ID
agm021572014
元素数
4
位点数
21
空间群
Cm (#8)
晶系
monoclinic
体积
264.99
ų
晶胞参数 a
6.4587
Å
晶胞参数 b
6.4587
Å
晶胞参数 c
6.4516
Å
α 角
83.82
°
β 角
83.82
°
γ 角
84.35
°

组成

元素组成（原子分数）
组成信息
化学式
TbThMn17C2
Tb
1.00 · 4.8%
Th
1.00 · 4.8%
Mn
17.00 · 81.0%
C
2.00 · 9.5%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-0.0605
eV/atom
校正后总能量
-187.6559
eV
原始总能量
-187.6559
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
21.2148
总磁矩
7.2328
μB

其他信息

原型 ID

ABC2D17_1_spg8

分解产物

Th3C2 Tb2Mn2C3 Mn Th

计算时间

2024-10-03 08:03:49.875681

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: agm021572014).

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 agm021572014
data_agm021572014
_cell_length_a     6.45873
_cell_length_b     6.45873
_cell_length_c     6.45164
_cell_angle_alpha  83.82474
_cell_angle_beta   83.82474
_cell_angle_gamma  84.35108
_cell_volume       264.98849
_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
  Tb1 Tb 0.64859 0.64859 0.65504 1.00000
  Th1 Th 0.35512 0.35512 0.34697 1.00000
  Mn1 Mn 0.09537 0.09537 0.09674 1.00000
  Mn2 Mn 0.90612 0.90612 0.90315 1.00000
  Mn3 Mn 0.28281 0.00354 0.72010 1.00000
  Mn4 Mn 0.99282 0.71904 0.28003 1.00000
  Mn5 Mn 0.72841 0.27128 0.99890 1.00000
  Mn6 Mn 0.00354 0.28281 0.72010 1.00000
  Mn7 Mn 0.27128 0.72841 0.99890 1.00000
  Mn8 Mn 0.71904 0.99282 0.28003 1.00000
  Mn9 Mn 0.66552 0.13660 0.66245 1.00000
  Mn10 Mn 0.13660 0.66552 0.66245 1.00000
  Mn11 Mn 0.65181 0.65181 0.12620 1.00000
  Mn12 Mn 0.33754 0.86055 0.33783 1.00000
  Mn13 Mn 0.86055 0.33754 0.33783 1.00000
  Mn14 Mn 0.34987 0.34987 0.87079 1.00000
  Mn15 Mn 0.99765 0.50105 0.99873 1.00000
  Mn16 Mn 0.50105 0.99765 0.99873 1.00000
  Mn17 Mn 0.99988 0.99988 0.49994 1.00000
  C1 C 0.50309 0.99332 0.50254 1.00000
  C2 C 0.99332 0.50309 0.50254 1.00000
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