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Tb6Al41Cr6

Alexandria ALEX

Alex-ID: agm008281177 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
Tb6Al41Cr6
Alex-ID
agm008281177
元素数
3
位点数
106
空间群
P-31m (#162)
晶系
trigonal
体积
1,798.43
ų
晶胞参数 a
10.8990
Å
晶胞参数 b
10.8990
Å
晶胞参数 c
17.4819
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb6Al41Cr6
Tb
12.00 · 11.3%
Al
82.00 · 77.4%
Cr
12.00 · 11.3%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-0.2809
eV/atom
校正后总能量
-507.9748
eV
原始总能量
-507.9748
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
50.4851
总磁矩
3.9029
μB

其他信息

原型 ID

A6B6C41_0_spg162

分解产物

Tb6Al39Cr8 Tb6Al43Cr4

计算时间

2024-10-15 21:30:44.120785

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: agm008281177).

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 agm008281177
data_agm008281177
_cell_length_a     10.89900
_cell_length_b     10.89900
_cell_length_c     17.48189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1798.42625
_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
  Tb1 Tb 0.00000 0.53100 0.59787 1.00000
  Tb2 Tb 0.53100 0.00000 0.59787 1.00000
  Tb3 Tb 0.46900 0.46900 0.59787 1.00000
  Tb4 Tb 0.00000 0.46900 0.40213 1.00000
  Tb5 Tb 0.46900 0.00000 0.40213 1.00000
  Tb6 Tb 0.53100 0.53100 0.40213 1.00000
  Tb7 Tb 0.00000 0.46768 0.09499 1.00000
  Tb8 Tb 0.46768 0.00000 0.09499 1.00000
  Tb9 Tb 0.53232 0.53232 0.09499 1.00000
  Tb10 Tb 0.00000 0.53232 0.90501 1.00000
  Tb11 Tb 0.53232 0.00000 0.90501 1.00000
  Tb12 Tb 0.46768 0.46768 0.90501 1.00000
  Al1 Al 0.00000 0.74958 0.02808 1.00000
  Al2 Al 0.74958 0.00000 0.02808 1.00000
  Al3 Al 0.25042 0.25042 0.02808 1.00000
  Al4 Al 0.00000 0.25042 0.97192 1.00000
  Al5 Al 0.25042 0.00000 0.97192 1.00000
  Al6 Al 0.74958 0.74958 0.97192 1.00000
  Al7 Al 0.00000 0.25081 0.53059 1.00000
  Al8 Al 0.25081 0.00000 0.53059 1.00000
  Al9 Al 0.74919 0.74919 0.53059 1.00000
  Al10 Al 0.00000 0.74919 0.46941 1.00000
  Al11 Al 0.74919 0.00000 0.46941 1.00000
  Al12 Al 0.25081 0.25081 0.46941 1.00000
  Al13 Al 0.39120 0.15953 0.66596 1.00000
  Al14 Al 0.76833 0.60880 0.66596 1.00000
  Al15 Al 0.84047 0.23167 0.66596 1.00000
  Al16 Al 0.60880 0.76833 0.66596 1.00000
  Al17 Al 0.23167 0.84047 0.66596 1.00000
  Al18 Al 0.15953 0.39120 0.66596 1.00000
  Al19 Al 0.60880 0.84047 0.33404 1.00000
  Al20 Al 0.23167 0.39120 0.33404 1.00000
  Al21 Al 0.15953 0.76833 0.33404 1.00000
  Al22 Al 0.39120 0.23167 0.33404 1.00000
  Al23 Al 0.76833 0.15953 0.33404 1.00000
  Al24 Al 0.84047 0.60880 0.33404 1.00000
  Al25 Al 0.60026 0.83273 0.15987 1.00000
  Al26 Al 0.23247 0.39974 0.15987 1.00000
  Al27 Al 0.16727 0.76753 0.15987 1.00000
  Al28 Al 0.39974 0.23247 0.15987 1.00000
  Al29 Al 0.76753 0.16727 0.15987 1.00000
  Al30 Al 0.83273 0.60026 0.15987 1.00000
  Al31 Al 0.39974 0.16727 0.84013 1.00000
  Al32 Al 0.76753 0.60026 0.84013 1.00000
  Al33 Al 0.83273 0.23247 0.84013 1.00000
  Al34 Al 0.60026 0.76753 0.84013 1.00000
  Al35 Al 0.23247 0.83273 0.84013 1.00000
  Al36 Al 0.16727 0.39974 0.84013 1.00000
  Al37 Al 0.00000 0.15013 0.75273 1.00000
  Al38 Al 0.15013 0.00000 0.75273 1.00000
  Al39 Al 0.84987 0.84987 0.75273 1.00000
  Al40 Al 0.00000 0.84987 0.24727 1.00000
  Al41 Al 0.84987 0.00000 0.24727 1.00000
  Al42 Al 0.15013 0.15013 0.24727 1.00000
  Al43 Al 0.54689 0.39749 0.75422 1.00000
  Al44 Al 0.85060 0.45311 0.75422 1.00000
  Al45 Al 0.60251 0.14940 0.75422 1.00000
  Al46 Al 0.45311 0.85060 0.75422 1.00000
  Al47 Al 0.14940 0.60251 0.75422 1.00000
  Al48 Al 0.39749 0.54689 0.75422 1.00000
  Al49 Al 0.45311 0.60251 0.24578 1.00000
  Al50 Al 0.14940 0.54689 0.24578 1.00000
  Al51 Al 0.39749 0.85060 0.24578 1.00000
  Al52 Al 0.54689 0.14940 0.24578 1.00000
  Al53 Al 0.85060 0.39749 0.24578 1.00000
  Al54 Al 0.60251 0.45311 0.24578 1.00000
  Al55 Al 0.49395 0.24698 0.50000 1.00000
  Al56 Al 0.75302 0.50605 0.50000 1.00000
  Al57 Al 0.75302 0.24698 0.50000 1.00000
  Al58 Al 0.50605 0.75302 0.50000 1.00000
  Al59 Al 0.24698 0.75302 0.50000 1.00000
  Al60 Al 0.24698 0.49395 0.50000 1.00000
  Al61 Al 0.49609 0.74804 0.00000 1.00000
  Al62 Al 0.25196 0.50391 0.00000 1.00000
  Al63 Al 0.25196 0.74804 0.00000 1.00000
  Al64 Al 0.50391 0.25196 0.00000 1.00000
  Al65 Al 0.74804 0.25196 0.00000 1.00000
  Al66 Al 0.74804 0.49609 0.00000 1.00000
  Al67 Al 0.00000 0.84480 0.61582 1.00000
  Al68 Al 0.84480 0.00000 0.61582 1.00000
  Al69 Al 0.15520 0.15520 0.61582 1.00000
  Al70 Al 0.00000 0.15520 0.38418 1.00000
  Al71 Al 0.15520 0.00000 0.38418 1.00000
  Al72 Al 0.84480 0.84480 0.38418 1.00000
  Al73 Al 0.00000 0.15456 0.11533 1.00000
  Al74 Al 0.15456 0.00000 0.11533 1.00000
  Al75 Al 0.84544 0.84544 0.11533 1.00000
  Al76 Al 0.00000 0.84544 0.88467 1.00000
  Al77 Al 0.84544 0.00000 0.88467 1.00000
  Al78 Al 0.15456 0.15456 0.88467 1.00000
  Al79 Al 0.66667 0.33333 0.62751 1.00000
  Al80 Al 0.33333 0.66667 0.62751 1.00000
  Al81 Al 0.33333 0.66667 0.37249 1.00000
  Al82 Al 0.66667 0.33333 0.37249 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.73932 0.74919 1.00000
  Cr4 Cr 0.73932 0.00000 0.74919 1.00000
  Cr5 Cr 0.26068 0.26068 0.74919 1.00000
  Cr6 Cr 0.00000 0.26068 0.25081 1.00000
  Cr7 Cr 0.26068 0.00000 0.25081 1.00000
  Cr8 Cr 0.73932 0.73932 0.25081 1.00000
  Cr9 Cr 0.33333 0.66667 0.13440 1.00000
  Cr10 Cr 0.66667 0.33333 0.13440 1.00000
  Cr11 Cr 0.66667 0.33333 0.86560 1.00000
  Cr12 Cr 0.33333 0.66667 0.86560 1.00000
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