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Tm2Zr3Ge4

Alexandria ALEX

Alex-ID: agm005676889 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Tm2Zr3Ge4
Alex-ID
agm005676889
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
373.64
ų
晶胞参数 a
7.2026
Å
晶胞参数 b
7.4238
Å
晶胞参数 c
7.4169
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.58
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2Zr3Ge4
Tm
4.00 · 22.2%
Zr
6.00 · 33.3%
Ge
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8774
eV/atom
校正后总能量
-121.9067
eV
原始总能量
-121.9067
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
13.1065
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Tm2Zr3Ge4

计算时间

2023-06-27 03:30:28.734231

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: agm005676889).

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 agm005676889
data_agm005676889
_cell_length_a     7.20260
_cell_length_b     7.42376
_cell_length_c     7.41686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.58333
_cell_volume       373.64208
_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 0.56473 0.18892 0.32690 1.00000
  Tm2 Tm 0.93527 0.81108 0.82690 1.00000
  Tm3 Tm 0.43527 0.81108 0.67310 1.00000
  Tm4 Tm 0.06473 0.18892 0.17310 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.74741 0.25156 0.82258 1.00000
  Zr4 Zr 0.75259 0.74844 0.32258 1.00000
  Zr5 Zr 0.25259 0.74844 0.17742 1.00000
  Zr6 Zr 0.24741 0.25156 0.67742 1.00000
  Ge1 Ge 0.85252 0.08197 0.53246 1.00000
  Ge2 Ge 0.64748 0.91803 0.03246 1.00000
  Ge3 Ge 0.14748 0.91803 0.46754 1.00000
  Ge4 Ge 0.35252 0.08197 0.96754 1.00000
  Ge5 Ge 0.86380 0.48517 0.13250 1.00000
  Ge6 Ge 0.63620 0.51483 0.63250 1.00000
  Ge7 Ge 0.13620 0.51483 0.86750 1.00000
  Ge8 Ge 0.36380 0.48517 0.36750 1.00000
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