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Tm7Pb4C

Alexandria ALEX

Alex-ID: agm003667092 · 空间群: C2/m (#12)

基础信息

化学式
Tm7Pb4C
Alex-ID
agm003667092
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
352.16
ų
晶胞参数 a
4.9775
Å
晶胞参数 b
9.2235
Å
晶胞参数 c
8.3966
Å
α 角
79.30
°
β 角
72.76
°
γ 角
74.35
°

组成

元素组成(原子分数)
组成信息
化学式
Tm7Pb4C
Tm
7.00 · 58.3%
Pb
4.00 · 33.3%
C
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3492
eV/atom
形成能
-0.1847
eV/atom
校正后总能量
-57.5743
eV
原始总能量
-57.5743
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.7206
总磁矩
0.0002
μB

其他信息

原型 ID

AB4C7_98_spg12

分解产物

Tm5Pb4 Tm4Pb2C Tm5Pb3

计算时间

2022-04-08 16:24:47.085567

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: agm003667092).

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 agm003667092
data_agm003667092
_cell_length_a     4.97745
_cell_length_b     9.22346
_cell_length_c     8.39661
_cell_angle_alpha  79.29962
_cell_angle_beta   72.75870
_cell_angle_gamma  74.34612
_cell_volume       352.15619
_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 0.77289 0.86591 0.58830 1.00000
  Tm2 Tm 0.22711 0.13409 0.41170 1.00000
  Tm3 Tm 0.06096 0.75837 0.11970 1.00000
  Tm4 Tm 0.93904 0.24163 0.88030 1.00000
  Tm5 Tm 0.36386 0.54382 0.72846 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63614 0.45618 0.27154 1.00000
  Pb1 Pb 0.58451 0.22000 0.61097 1.00000
  Pb2 Pb 0.41549 0.78000 0.38903 1.00000
  Pb3 Pb 0.72187 0.65119 0.90507 1.00000
  Pb4 Pb 0.27813 0.34881 0.09493 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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