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Th6Ge19Ir30

Alexandria ALEX

Alex-ID: agm009586203 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Th6Ge19Ir30
Alex-ID
agm009586203
元素数
3
位点数
55
空间群
P-3 (#147)
晶系
trigonal
体积
918.47
ų
晶胞参数 a
16.2602
Å
晶胞参数 b
16.2602
Å
晶胞参数 c
4.0112
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th6Ge19Ir30
Th
6.00 · 10.9%
Ge
19.00 · 34.5%
Ir
30.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5725
eV/atom
校正后总能量
-429.5792
eV
原始总能量
-429.5792
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
16.7174
总磁矩
0.0000
μB

其他信息

原型 ID

A6B19C30_0_spg143

分解产物

Th6Ge19Ir30

计算时间

2024-12-31 06:08:20

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: agm009586203).

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 agm009586203
data_agm009586203
_cell_length_a     16.26024
_cell_length_b     16.26024
_cell_length_c     4.01124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       918.46640
_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
  Th1 Th 0.09919 0.39527 0.75034 1.00000
  Th2 Th 0.29608 0.90081 0.75034 1.00000
  Th3 Th 0.60473 0.70392 0.75034 1.00000
  Th4 Th 0.90081 0.60473 0.24966 1.00000
  Th5 Th 0.70392 0.09919 0.24966 1.00000
  Th6 Th 0.39527 0.29608 0.24966 1.00000
  Ge1 Ge 0.86427 0.12052 0.75011 1.00000
  Ge2 Ge 0.25625 0.13573 0.75011 1.00000
  Ge3 Ge 0.87948 0.74375 0.75011 1.00000
  Ge4 Ge 0.13573 0.87948 0.24989 1.00000
  Ge5 Ge 0.74375 0.86427 0.24989 1.00000
  Ge6 Ge 0.12052 0.25625 0.24989 1.00000
  Ge7 Ge 0.68238 0.23864 0.74965 1.00000
  Ge8 Ge 0.55626 0.31762 0.74965 1.00000
  Ge9 Ge 0.76136 0.44374 0.74965 1.00000
  Ge10 Ge 0.31762 0.76136 0.25035 1.00000
  Ge11 Ge 0.44374 0.68238 0.25035 1.00000
  Ge12 Ge 0.23864 0.55626 0.25035 1.00000
  Ge13 Ge 0.06020 0.62746 0.74940 1.00000
  Ge14 Ge 0.56726 0.93980 0.74940 1.00000
  Ge15 Ge 0.37254 0.43274 0.74940 1.00000
  Ge16 Ge 0.93980 0.37254 0.25060 1.00000
  Ge17 Ge 0.43274 0.06020 0.25060 1.00000
  Ge18 Ge 0.62746 0.56726 0.25060 1.00000
  Ge19 Ge 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.84660 0.26236 0.75070 1.00000
  Ir2 Ir 0.41577 0.15340 0.75070 1.00000
  Ir3 Ir 0.73764 0.58423 0.75070 1.00000
  Ir4 Ir 0.15340 0.73764 0.24930 1.00000
  Ir5 Ir 0.58423 0.84660 0.24930 1.00000
  Ir6 Ir 0.26236 0.41577 0.24930 1.00000
  Ir7 Ir 0.92385 0.46366 0.75022 1.00000
  Ir8 Ir 0.53980 0.07615 0.75022 1.00000
  Ir9 Ir 0.53634 0.46020 0.75022 1.00000
  Ir10 Ir 0.07615 0.53634 0.24978 1.00000
  Ir11 Ir 0.46020 0.92385 0.24978 1.00000
  Ir12 Ir 0.46366 0.53980 0.24978 1.00000
  Ir13 Ir 0.23065 0.27438 0.74798 1.00000
  Ir14 Ir 0.04373 0.76935 0.74798 1.00000
  Ir15 Ir 0.72562 0.95627 0.74798 1.00000
  Ir16 Ir 0.76935 0.72562 0.25202 1.00000
  Ir17 Ir 0.95627 0.23065 0.25202 1.00000
  Ir18 Ir 0.27438 0.04373 0.25202 1.00000
  Ir19 Ir 0.03025 0.15389 0.74936 1.00000
  Ir20 Ir 0.12364 0.96975 0.74936 1.00000
  Ir21 Ir 0.84611 0.87636 0.74936 1.00000
  Ir22 Ir 0.96975 0.84611 0.25064 1.00000
  Ir23 Ir 0.87636 0.03025 0.25064 1.00000
  Ir24 Ir 0.15389 0.12364 0.25064 1.00000
  Ir25 Ir 0.34759 0.57142 0.75030 1.00000
  Ir26 Ir 0.22382 0.65241 0.75030 1.00000
  Ir27 Ir 0.42858 0.77618 0.75030 1.00000
  Ir28 Ir 0.65241 0.42858 0.24970 1.00000
  Ir29 Ir 0.77618 0.34759 0.24970 1.00000
  Ir30 Ir 0.57142 0.22382 0.24970 1.00000
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