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AcTl(RuO4)2

Alexandria ALEX

Alex-ID: agm004873752 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
AcTl(RuO4)2
Alex-ID
agm004873752
元素数
4
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
265.83
ų
晶胞参数 a
6.1810
Å
晶胞参数 b
6.1810
Å
晶胞参数 c
8.0342
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
AcTl(RuO4)2
Ac
1.00 · 8.3%
Tl
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0862
eV/atom
形成能
-1.7909
eV/atom
校正后总能量
-86.1825
eV
原始总能量
-80.5642
eV

电子结构

间接带隙
0.3794
eV
直接带隙
0.5491
eV
费米能级态密度
0.4150
总磁矩
4.0093
μB

其他信息

原型 ID

ABC2D8_520_spg164

分解产物

Tl8Ru8O27 Ac4Ru6O19 Ac(RuO4)3 Tl2O3

计算时间

2023-01-06 02:56:03.811159

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: agm004873752).

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 agm004873752
data_agm004873752
_cell_length_a     6.18105
_cell_length_b     6.18105
_cell_length_c     8.03418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       265.82511
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66667 0.33333 0.22002 1.00000
  Ru2 Ru 0.33333 0.66667 0.77998 1.00000
  O1 O 0.33333 0.66667 0.99738 1.00000
  O2 O 0.35062 0.17461 0.30003 1.00000
  O3 O 0.82539 0.17601 0.30003 1.00000
  O4 O 0.66667 0.33333 0.00262 1.00000
  O5 O 0.17461 0.82399 0.69997 1.00000
  O6 O 0.64938 0.82539 0.69997 1.00000
  O7 O 0.17601 0.35062 0.69997 1.00000
  O8 O 0.82399 0.64938 0.30003 1.00000
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