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Tc2Pt(NO2)4

Alexandria ALEX

Alex-ID: agm005264772 · 空间群: P-1 (#2)

基础信息

化学式
Tc2Pt(NO2)4
Alex-ID
agm005264772
元素数
4
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
211.12
ų
晶胞参数 a
3.7538
Å
晶胞参数 b
6.7129
Å
晶胞参数 c
8.5503
Å
α 角
91.06
°
β 角
93.07
°
γ 角
100.98
°

组成

元素组成(原子分数)
组成信息
化学式
Tc2Pt(NO2)4
Tc
2.00 · 13.3%
Pt
1.00 · 6.7%
N
4.00 · 26.7%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.4561
eV/atom
形成能
-0.7740
eV/atom
校正后总能量
-109.9051
eV
原始总能量
-104.2868
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0118
eV
费米能级态密度
8.2250
总磁矩
0.0065
μB

其他信息

原型 ID

AB2C4D8_141_spg2

分解产物

Tc2N2O7 Pt(NO)2 N2 Pt

计算时间

2023-05-07 01:15:51.915711

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: agm005264772).

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 agm005264772
data_agm005264772
_cell_length_a     3.75376
_cell_length_b     6.71293
_cell_length_c     8.55029
_cell_angle_alpha  91.05764
_cell_angle_beta   93.07467
_cell_angle_gamma  100.98187
_cell_volume       211.11585
_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
  Tc1 Tc 0.98532 0.39467 0.65360 1.00000
  Tc2 Tc 0.01468 0.60533 0.34640 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  N1 N 0.88830 0.74822 0.85531 1.00000
  N2 N 0.11170 0.25178 0.14469 1.00000
  N3 N 0.06582 0.84893 0.19049 1.00000
  N4 N 0.93418 0.15107 0.80951 1.00000
  O1 O 0.86290 0.07759 0.67148 1.00000
  O2 O 0.13710 0.92241 0.32852 1.00000
  O3 O 0.05540 0.61031 0.87130 1.00000
  O4 O 0.94460 0.38969 0.12870 1.00000
  O5 O 0.93851 0.33684 0.43127 1.00000
  O6 O 0.06149 0.66316 0.56873 1.00000
  O7 O 0.48622 0.39448 0.66926 1.00000
  O8 O 0.51378 0.60552 0.33074 1.00000
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