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In3Te3Au2

Alexandria ALEX

Alex-ID: agm010026883 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
In3Te3Au2
Alex-ID
agm010026883
元素数
3
位点数
16
空间群
P2_1/m (#11)
晶系
monoclinic
体积
487.97
ų
晶胞参数 a
17.7186
Å
晶胞参数 b
4.3380
Å
晶胞参数 c
6.5464
Å
α 角
75.88
°
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
In3Te3Au2
In
6.00 · 37.5%
Te
6.00 · 37.5%
Au
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1066
eV/atom
形成能
-0.1429
eV/atom
校正后总能量
-50.8644
eV
原始总能量
-50.8644
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.1147
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_181_spg63

分解产物

InTe2Au InTe InAu

计算时间

2024-03-27 02:58:38

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: agm010026883).

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 agm010026883
data_agm010026883
_cell_length_a     17.71855
_cell_length_b     4.33798
_cell_length_c     6.54641
_cell_angle_alpha  75.88043
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.97357
_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
  In1 In 0.43974 0.50724 0.76487 1.00000
  In2 In 0.93974 0.49276 0.23513 1.00000
  In3 In 0.06026 0.50724 0.76487 1.00000
  In4 In 0.56026 0.49276 0.23513 1.00000
  In5 In 0.25000 0.64464 0.29307 1.00000
  In6 In 0.75000 0.35536 0.70693 1.00000
  Te1 Te 0.43220 0.93920 0.30659 1.00000
  Te2 Te 0.93220 0.06080 0.69341 1.00000
  Te3 Te 0.06780 0.93920 0.30659 1.00000
  Te4 Te 0.56780 0.06080 0.69341 1.00000
  Te5 Te 0.25000 0.02916 0.64546 1.00000
  Te6 Te 0.75000 0.97084 0.35454 1.00000
  Au1 Au 0.85454 0.06258 0.04765 1.00000
  Au2 Au 0.35454 0.93742 0.95235 1.00000
  Au3 Au 0.64546 0.06258 0.04765 1.00000
  Au4 Au 0.14546 0.93742 0.95235 1.00000
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