Tb6Mn3Si14

Alexandria ALEX

Alex-ID: agm008430596 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Tb6Mn3Si14

Alex-ID

agm008430596

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

411.88

Å³

晶胞参数 a

4.0314

晶胞参数 b

4.1602

晶胞参数 c

24.5869

α 角

87.94

β 角

91.71

γ 角

89.49

组成

元素组成（原子分数）

组成信息

化学式

Tb6Mn3Si14

6.00 · 26.1%

3.00 · 13.0%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.1216

eV/atom

形成能

-0.5000

eV/atom

校正后总能量

-142.7258

原始总能量

-142.7258

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.8843

总磁矩

0.0000

μB

其他信息

原型 ID

A3B6C14_2_spg25

分解产物

Tb10Si17 Tb2Mn3Si5 Mn4Si7

计算时间

2024-06-01 19:29:23.884377

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: agm008430596).

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 agm008430596
data_agm008430596
_cell_length_a     4.03136
_cell_length_b     4.16017
_cell_length_c     24.58693
_cell_angle_alpha  87.93940
_cell_angle_beta   91.70843
_cell_angle_gamma  89.49196
_cell_volume       411.88088
_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 0.04687 0.94145 0.18870 1.00000
  Tb2 Tb 0.45739 0.04926 0.68297 1.00000
  Tb3 Tb 0.57097 0.91172 0.32037 1.00000
  Tb4 Tb 0.98024 0.02132 0.81475 1.00000
  Tb5 Tb 0.51516 0.47958 0.00101 1.00000
  Tb6 Tb 0.92081 0.58686 0.49744 1.00000
  Mn1 Mn 0.49174 0.50829 0.87372 1.00000
  Mn2 Mn 0.53920 0.45284 0.12833 1.00000
  Mn3 Mn 0.93549 0.56415 0.62412 1.00000
  Si1 Si 0.07982 0.04444 0.40943 1.00000
  Si2 Si 0.49843 0.00046 0.91038 1.00000
  Si3 Si 0.53198 0.96057 0.09204 1.00000
  Si4 Si 0.94692 0.07185 0.58716 1.00000
  Si5 Si 0.03212 0.46236 0.09106 1.00000
  Si6 Si 0.42969 0.56222 0.58591 1.00000
  Si7 Si 0.54756 0.38533 0.40587 1.00000
  Si8 Si 0.99848 0.50116 0.91132 1.00000
  Si9 Si 0.06485 0.42077 0.28343 1.00000
  Si10 Si 0.47416 0.52917 0.77946 1.00000
  Si11 Si 0.55385 0.43427 0.22266 1.00000
  Si12 Si 0.96176 0.54198 0.71835 1.00000
  Si13 Si 0.01480 0.97986 0.99990 1.00000
  Si14 Si 0.40768 0.09008 0.50003 1.00000

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