Dy3TcI3

Alexandria ALEX

Alex-ID: agm045264273 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Dy3TcI3

Alex-ID

agm045264273

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

470.05

Å³

晶胞参数 a

4.1645

晶胞参数 b

9.0334

晶胞参数 c

12.5182

α 角

86.50

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy3TcI3

6.00 · 42.9%

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8714

eV/atom

校正后总能量

-69.8545

原始总能量

-69.8545

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.8959

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_108_spg11

分解产物

Dy3TcI3

计算时间

2024-09-25 08:11:36.954104

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: agm045264273).

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 agm045264273
data_agm045264273
_cell_length_a     4.16449
_cell_length_b     9.03337
_cell_length_c     12.51817
_cell_angle_alpha  86.49706
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       470.04588
_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
  Dy1 Dy 0.25000 0.34554 0.36462 1.00000
  Dy2 Dy 0.75000 0.65446 0.63538 1.00000
  Dy3 Dy 0.25000 0.74990 0.39909 1.00000
  Dy4 Dy 0.75000 0.25010 0.60091 1.00000
  Dy5 Dy 0.25000 0.41068 0.80644 1.00000
  Dy6 Dy 0.75000 0.58932 0.19356 1.00000
  Tc1 Tc 0.25000 0.46569 0.57385 1.00000
  Tc2 Tc 0.75000 0.53431 0.42615 1.00000
  I1 I 0.25000 0.93819 0.63298 1.00000
  I2 I 0.75000 0.06181 0.36702 1.00000
  I3 I 0.25000 0.83821 0.14258 1.00000
  I4 I 0.75000 0.16179 0.85742 1.00000
  I5 I 0.25000 0.35940 0.10705 1.00000
  I6 I 0.75000 0.64060 0.89295 1.00000

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