Tl2FeC5N6O

Alexandria ALEX

Alex-ID: agm005222832 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Tl2FeC5N6O

Alex-ID

agm005222832

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

586.86

Å³

晶胞参数 a

9.5828

晶胞参数 b

9.5828

晶胞参数 c

7.0769

α 角

71.87

β 角

71.87

γ 角

85.42

组成

元素组成（原子分数）

组成信息

化学式

Tl2FeC5N6O

4.00 · 13.3%

2.00 · 6.7%

10.00 · 33.3%

12.00 · 40.0%

2.00 · 6.7%

能量与稳定性

凸包上方能量

0.4877

eV/atom

形成能

0.2116

eV/atom

校正后总能量

-217.6285

原始总能量

-210.7579

电子结构

间接带隙

2.4076

直接带隙

2.4191

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D5E6_3_spg9

分解产物

TlN2 FeN FeCO3 N2 C

计算时间

2023-05-14 09:45:18.752171

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: agm005222832).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005222832
data_agm005222832
_cell_length_a     9.58284
_cell_length_b     9.58284
_cell_length_c     7.07688
_cell_angle_alpha  71.87164
_cell_angle_beta   71.87164
_cell_angle_gamma  85.42301
_cell_volume       586.85512
_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
  Tl1 Tl 0.97439 0.05699 0.00896 1.00000
  Tl2 Tl 0.05699 0.97439 0.50896 1.00000
  Tl3 Tl 0.54067 0.72773 0.42833 1.00000
  Tl4 Tl 0.72773 0.54067 0.92833 1.00000
  Fe1 Fe 0.13894 0.55509 0.20432 1.00000
  Fe2 Fe 0.55509 0.13894 0.70432 1.00000
  C1 C 0.94127 0.60142 0.34918 1.00000
  C2 C 0.20081 0.74057 0.21023 1.00000
  C3 C 0.07275 0.38916 0.15105 1.00000
  C4 C 0.74057 0.20081 0.71023 1.00000
  C5 C 0.38916 0.07275 0.65105 1.00000
  C6 C 0.32974 0.54667 0.00632 1.00000
  C7 C 0.08449 0.66287 0.95908 1.00000
  C8 C 0.60142 0.94127 0.84918 1.00000
  C9 C 0.54667 0.32974 0.50632 1.00000
  C10 C 0.66287 0.08449 0.45908 1.00000
  N1 N 0.28928 0.03645 0.61376 1.00000
  N2 N 0.03645 0.28928 0.11376 1.00000
  N3 N 0.04675 0.72220 0.81162 1.00000
  N4 N 0.85161 0.23437 0.72351 1.00000
  N5 N 0.45653 0.17231 0.92429 1.00000
  N6 N 0.82521 0.63646 0.43726 1.00000
  N7 N 0.23437 0.85161 0.22351 1.00000
  N8 N 0.44447 0.54657 0.88230 1.00000
  N9 N 0.54657 0.44447 0.38230 1.00000
  N10 N 0.72220 0.04675 0.31162 1.00000
  N11 N 0.17231 0.45653 0.42429 1.00000
  N12 N 0.63646 0.82521 0.93726 1.00000
  O1 O 0.18662 0.38920 0.58258 1.00000
  O2 O 0.38920 0.18662 0.08258 1.00000

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