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ZrTcI

Alexandria ALEX

Alex-ID: agm002034443 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
ZrTcI
Alex-ID
agm002034443
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
347.60
ų
晶胞参数 a
5.0470
Å
晶胞参数 b
3.7786
Å
晶胞参数 c
18.5235
Å
α 角
90.00
°
β 角
100.26
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ZrTcI
I
4.00 · 33.3%
Tc
4.00 · 33.3%
Zr
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.5778
eV/atom
形成能
-0.0251
eV/atom
校正后总能量
-82.1577
eV
原始总能量
-82.1577
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0920
eV
费米能级态密度
8.5548
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_3007_spg12

分解产物

ZrTc2 ZrI3 ZrTc

计算时间

2021-11-19 23:35:08

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: agm002034443).

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 agm002034443
data_agm002034443
_cell_length_a     5.04700
_cell_length_b     3.77855
_cell_length_c     18.52346
_cell_angle_alpha  90.00000
_cell_angle_beta   100.26355
_cell_angle_gamma  90.00000
_cell_volume       347.59658
_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
  I1 I 0.59185 0.00000 0.35916 1.00000
  I2 I 0.59185 0.50000 0.85916 1.00000
  I3 I 0.98906 0.00000 0.69012 1.00000
  I4 I 0.98906 0.50000 0.19012 1.00000
  Tc1 Tc 0.52054 0.00000 0.58719 1.00000
  Tc2 Tc 0.52054 0.50000 0.08719 1.00000
  Tc3 Tc 0.22028 0.00000 0.09990 1.00000
  Tc4 Tc 0.22028 0.50000 0.59990 1.00000
  Zr1 Zr 0.92123 0.00000 0.51096 1.00000
  Zr2 Zr 0.92123 0.50000 0.01096 1.00000
  Zr3 Zr 0.40706 0.00000 0.96998 1.00000
  Zr4 Zr 0.40706 0.50000 0.46998 1.00000
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