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TmScPb2

Alexandria ALEX

Alex-ID: agm005689781 · 空间群: P-1 (#2)

基础信息

化学式
TmScPb2
Alex-ID
agm005689781
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
432.67
ų
晶胞参数 a
6.1932
Å
晶胞参数 b
6.2004
Å
晶胞参数 c
11.9407
Å
α 角
85.46
°
β 角
108.76
°
γ 角
92.80
°

组成

元素组成(原子分数)
组成信息
化学式
TmScPb2
Tm
4.00 · 25.0%
Sc
4.00 · 25.0%
Pb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0898
eV/atom
形成能
-0.3501
eV/atom
校正后总能量
-78.4810
eV
原始总能量
-78.4810
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0175
eV
费米能级态密度
10.9305
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7718_spg13

分解产物

Tm4Sc2Pb5 Tm2Sc3Pb4 Pb

计算时间

2023-07-13 13:35:15.767094

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: agm005689781).

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 agm005689781
data_agm005689781
_cell_length_a     6.19320
_cell_length_b     6.20038
_cell_length_c     11.94072
_cell_angle_alpha  85.46435
_cell_angle_beta   108.76192
_cell_angle_gamma  92.79544
_cell_volume       432.66931
_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 0.55698 0.88390 0.37278 1.00000
  Tm2 Tm 0.44302 0.11610 0.62722 1.00000
  Tm3 Tm 0.95252 0.85201 0.12693 1.00000
  Tm4 Tm 0.04748 0.14799 0.87307 1.00000
  Sc1 Sc 0.94783 0.61937 0.62149 1.00000
  Sc2 Sc 0.05217 0.38063 0.37851 1.00000
  Sc3 Sc 0.53468 0.64612 0.87813 1.00000
  Sc4 Sc 0.46532 0.35388 0.12187 1.00000
  Pb1 Pb 0.96025 0.35548 0.11127 1.00000
  Pb2 Pb 0.03975 0.64452 0.88873 1.00000
  Pb3 Pb 0.55910 0.38186 0.38669 1.00000
  Pb4 Pb 0.44090 0.61814 0.61331 1.00000
  Pb5 Pb 0.56152 0.14941 0.89939 1.00000
  Pb6 Pb 0.43848 0.85059 0.10061 1.00000
  Pb7 Pb 0.92788 0.12597 0.60325 1.00000
  Pb8 Pb 0.07212 0.87403 0.39675 1.00000
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