Cr4Te9Pd2

Alexandria ALEX

Alex-ID: agm005643685 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Cr4Te9Pd2

Alex-ID

agm005643685

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

745.20

Å³

晶胞参数 a

6.9830

晶胞参数 b

6.9838

晶胞参数 c

17.6296

α 角

90.00

β 角

90.06

γ 角

60.08

组成

元素组成（原子分数）

组成信息

化学式

Cr4Te9Pd2

8.00 · 26.7%

18.00 · 60.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0493

eV/atom

形成能

-0.2101

eV/atom

校正后总能量

-160.6119

原始总能量

-160.6119

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

17.8057

总磁矩

23.0107

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

Te2Pd Cr5Te8 Te2Pd3

计算时间

2023-06-17 00:49:54.440693

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: agm005643685).

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 agm005643685
data_agm005643685
_cell_length_a     6.98300
_cell_length_b     6.98381
_cell_length_c     17.62957
_cell_angle_alpha  90.00158
_cell_angle_beta   90.06139
_cell_angle_gamma  60.08334
_cell_volume       745.19670
_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
  Cr1 Cr 0.33255 0.33374 0.99078 1.00000
  Cr2 Cr 0.33506 0.33282 0.49202 1.00000
  Cr3 Cr 0.66745 0.66626 0.00922 1.00000
  Cr4 Cr 0.33205 0.33375 0.17617 1.00000
  Cr5 Cr 0.66494 0.66718 0.50798 1.00000
  Cr6 Cr 0.66588 0.66661 0.32500 1.00000
  Cr7 Cr 0.33412 0.33339 0.67500 1.00000
  Cr8 Cr 0.66795 0.66625 0.82383 1.00000
  Te1 Te 0.00119 0.32337 0.74949 1.00000
  Te2 Te 0.32347 0.67596 0.75043 1.00000
  Te3 Te 0.67669 0.00096 0.75017 1.00000
  Te4 Te 0.99881 0.67663 0.25051 1.00000
  Te5 Te 0.67653 0.32404 0.24957 1.00000
  Te6 Te 0.32331 0.99904 0.24983 1.00000
  Te7 Te 0.65860 0.98871 0.41658 1.00000
  Te8 Te 0.98729 0.35410 0.41746 1.00000
  Te9 Te 0.35110 0.66044 0.41623 1.00000
  Te10 Te 0.64524 0.01424 0.08320 1.00000
  Te11 Te 0.34053 0.64545 0.08330 1.00000
  Te12 Te 0.01404 0.33804 0.08305 1.00000
  Te13 Te 0.34140 0.01129 0.58342 1.00000
  Te14 Te 0.01271 0.64590 0.58254 1.00000
  Te15 Te 0.64890 0.33956 0.58377 1.00000
  Te16 Te 0.35476 0.98576 0.91680 1.00000
  Te17 Te 0.65947 0.35455 0.91670 1.00000
  Te18 Te 0.98596 0.66196 0.91695 1.00000
  Pd1 Pd 0.99842 0.00277 0.34328 1.00000
  Pd2 Pd 0.99983 0.99796 0.15657 1.00000
  Pd3 Pd 0.00158 0.99723 0.65672 1.00000
  Pd4 Pd 0.00017 0.00204 0.84343 1.00000

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