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Ta4Cr7Si8

Alexandria ALEX

Alex-ID: agm005283650 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Ta4Cr7Si8
Alex-ID
agm005283650
元素数
3
位点数
76
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,012.92
ų
晶胞参数 a
4.8470
Å
晶胞参数 b
13.1822
Å
晶胞参数 c
15.8531
Å
α 角
90.00
°
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
Ta4Cr7Si8
Ta
16.00 · 21.1%
Cr
28.00 · 36.8%
Si
32.00 · 42.1%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
-0.4412
eV/atom
校正后总能量
-666.1653
eV
原始总能量
-666.1653
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
67.7798
总磁矩
2.6871
μB

其他信息

原型 ID

A4B7C8_16_spg62

分解产物

TaCrSi Cr3Si CrSi2

计算时间

2024-10-08 23:43:08

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: agm005283650).

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 agm005283650
data_agm005283650
_cell_length_a     4.84702
_cell_length_b     13.18222
_cell_length_c     15.85308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1012.92465
_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
  Ta1 Ta 0.75000 0.43286 0.69955 1.00000
  Ta2 Ta 0.75000 0.93286 0.80045 1.00000
  Ta3 Ta 0.25000 0.56714 0.30045 1.00000
  Ta4 Ta 0.25000 0.06714 0.19955 1.00000
  Ta5 Ta 0.75000 0.13394 0.54161 1.00000
  Ta6 Ta 0.75000 0.63394 0.95839 1.00000
  Ta7 Ta 0.25000 0.86606 0.45839 1.00000
  Ta8 Ta 0.25000 0.36606 0.04161 1.00000
  Ta9 Ta 0.75000 0.24707 0.97387 1.00000
  Ta10 Ta 0.75000 0.74707 0.52613 1.00000
  Ta11 Ta 0.25000 0.75293 0.02613 1.00000
  Ta12 Ta 0.25000 0.25293 0.47387 1.00000
  Ta13 Ta 0.75000 0.04155 0.09328 1.00000
  Ta14 Ta 0.75000 0.54155 0.40672 1.00000
  Ta15 Ta 0.25000 0.95845 0.90672 1.00000
  Ta16 Ta 0.25000 0.45845 0.59328 1.00000
  Cr1 Cr 0.75000 0.18808 0.25023 1.00000
  Cr2 Cr 0.75000 0.68808 0.24977 1.00000
  Cr3 Cr 0.25000 0.81192 0.74977 1.00000
  Cr4 Cr 0.25000 0.31192 0.75023 1.00000
  Cr5 Cr 0.00944 0.13415 0.82401 1.00000
  Cr6 Cr 0.49056 0.63415 0.67599 1.00000
  Cr7 Cr 0.50944 0.86585 0.17599 1.00000
  Cr8 Cr 0.99056 0.36585 0.32401 1.00000
  Cr9 Cr 0.99056 0.86585 0.17599 1.00000
  Cr10 Cr 0.50944 0.36585 0.32401 1.00000
  Cr11 Cr 0.49056 0.13415 0.82401 1.00000
  Cr12 Cr 0.00944 0.63415 0.67599 1.00000
  Cr13 Cr 0.75000 0.36462 0.15450 1.00000
  Cr14 Cr 0.75000 0.86462 0.34550 1.00000
  Cr15 Cr 0.25000 0.63538 0.84550 1.00000
  Cr16 Cr 0.25000 0.13538 0.65450 1.00000
  Cr17 Cr 0.98910 0.43767 0.88014 1.00000
  Cr18 Cr 0.51090 0.93767 0.61986 1.00000
  Cr19 Cr 0.48910 0.56233 0.11986 1.00000
  Cr20 Cr 0.01090 0.06233 0.38014 1.00000
  Cr21 Cr 0.01090 0.56233 0.11986 1.00000
  Cr22 Cr 0.48910 0.06233 0.38014 1.00000
  Cr23 Cr 0.51090 0.43767 0.88014 1.00000
  Cr24 Cr 0.98910 0.93767 0.61986 1.00000
  Cr25 Cr 0.75000 0.37345 0.49844 1.00000
  Cr26 Cr 0.75000 0.87345 0.00156 1.00000
  Cr27 Cr 0.25000 0.62655 0.50156 1.00000
  Cr28 Cr 0.25000 0.12655 0.99844 1.00000
  Si1 Si 0.75000 0.44955 0.01856 1.00000
  Si2 Si 0.75000 0.94955 0.48144 1.00000
  Si3 Si 0.25000 0.55045 0.98144 1.00000
  Si4 Si 0.25000 0.05045 0.51856 1.00000
  Si5 Si 0.99767 0.28406 0.62076 1.00000
  Si6 Si 0.50233 0.78406 0.87924 1.00000
  Si7 Si 0.49767 0.71594 0.37924 1.00000
  Si8 Si 0.00233 0.21594 0.12076 1.00000
  Si9 Si 0.00233 0.71594 0.37924 1.00000
  Si10 Si 0.49767 0.21594 0.12076 1.00000
  Si11 Si 0.50233 0.28406 0.62076 1.00000
  Si12 Si 0.99767 0.78406 0.87924 1.00000
  Si13 Si 0.75000 0.08776 0.69746 1.00000
  Si14 Si 0.75000 0.58776 0.80254 1.00000
  Si15 Si 0.25000 0.91224 0.30254 1.00000
  Si16 Si 0.25000 0.41224 0.19746 1.00000
  Si17 Si 0.75000 0.22767 0.39715 1.00000
  Si18 Si 0.75000 0.72767 0.10285 1.00000
  Si19 Si 0.25000 0.77233 0.60285 1.00000
  Si20 Si 0.25000 0.27233 0.89715 1.00000
  Si21 Si 0.75000 0.04860 0.93471 1.00000
  Si22 Si 0.75000 0.54860 0.56529 1.00000
  Si23 Si 0.25000 0.95140 0.06529 1.00000
  Si24 Si 0.25000 0.45140 0.43471 1.00000
  Si25 Si 0.75000 0.00380 0.25450 1.00000
  Si26 Si 0.75000 0.50380 0.24550 1.00000
  Si27 Si 0.25000 0.99620 0.74550 1.00000
  Si28 Si 0.25000 0.49620 0.75450 1.00000
  Si29 Si 0.75000 0.28937 0.80815 1.00000
  Si30 Si 0.75000 0.78937 0.69185 1.00000
  Si31 Si 0.25000 0.71063 0.19185 1.00000
  Si32 Si 0.25000 0.21063 0.30815 1.00000
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