Tb3(Al3Cu2)2

Alexandria ALEX

Alex-ID: agm008300073 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Tb3(Al3Cu2)2

Alex-ID

agm008300073

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

952.08

Å³

晶胞参数 a

4.1506

晶胞参数 b

13.5438

晶胞参数 c

16.9366

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

Tb3(Al3Cu2)2

12.00 · 23.1%

24.00 · 46.2%

16.00 · 30.8%

能量与稳定性

凸包上方能量

0.0187

eV/atom

形成能

-0.4227

eV/atom

校正后总能量

-234.0223

原始总能量

-234.0222

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

25.3696

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C6_15_spg62

分解产物

Tb2(AlCu)5 TbAlCu TbAl2

计算时间

2025-03-14 12:26:49

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: agm008300073).

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 agm008300073
data_agm008300073
_cell_length_a     4.15058
_cell_length_b     13.54379
_cell_length_c     16.93656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       952.08152
_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 0.25000 0.42143 0.34623 1.00000
  Tb2 Tb 0.25000 0.92143 0.15377 1.00000
  Tb3 Tb 0.75000 0.57857 0.65377 1.00000
  Tb4 Tb 0.75000 0.07857 0.84623 1.00000
  Tb5 Tb 0.25000 0.19958 0.52405 1.00000
  Tb6 Tb 0.25000 0.69958 0.97595 1.00000
  Tb7 Tb 0.75000 0.80042 0.47595 1.00000
  Tb8 Tb 0.75000 0.30042 0.02405 1.00000
  Tb9 Tb 0.25000 0.12739 0.30452 1.00000
  Tb10 Tb 0.25000 0.62739 0.19548 1.00000
  Tb11 Tb 0.75000 0.87261 0.69548 1.00000
  Tb12 Tb 0.75000 0.37261 0.80452 1.00000
  Al1 Al 0.25000 0.47631 0.06279 1.00000
  Al2 Al 0.25000 0.97631 0.43721 1.00000
  Al3 Al 0.75000 0.52369 0.93721 1.00000
  Al4 Al 0.75000 0.02369 0.56279 1.00000
  Al5 Al 0.25000 0.44560 0.54364 1.00000
  Al6 Al 0.25000 0.94560 0.95636 1.00000
  Al7 Al 0.75000 0.55440 0.45636 1.00000
  Al8 Al 0.75000 0.05440 0.04364 1.00000
  Al9 Al 0.25000 0.24605 0.88594 1.00000
  Al10 Al 0.25000 0.74605 0.61406 1.00000
  Al11 Al 0.75000 0.75395 0.11406 1.00000
  Al12 Al 0.75000 0.25395 0.38594 1.00000
  Al13 Al 0.25000 0.23377 0.72467 1.00000
  Al14 Al 0.25000 0.73377 0.77533 1.00000
  Al15 Al 0.75000 0.76623 0.27533 1.00000
  Al16 Al 0.75000 0.26623 0.22467 1.00000
  Al17 Al 0.25000 0.16396 0.12769 1.00000
  Al18 Al 0.25000 0.66396 0.37231 1.00000
  Al19 Al 0.75000 0.83604 0.87231 1.00000
  Al20 Al 0.75000 0.33604 0.62769 1.00000
  Al21 Al 0.25000 0.04426 0.68741 1.00000
  Al22 Al 0.25000 0.54426 0.81259 1.00000
  Al23 Al 0.75000 0.95574 0.31259 1.00000
  Al24 Al 0.75000 0.45574 0.18741 1.00000
  Cu1 Cu 0.25000 0.42115 0.92549 1.00000
  Cu2 Cu 0.25000 0.92115 0.57451 1.00000
  Cu3 Cu 0.75000 0.57885 0.07451 1.00000
  Cu4 Cu 0.75000 0.07885 0.42549 1.00000
  Cu5 Cu 0.25000 0.42026 0.68954 1.00000
  Cu6 Cu 0.25000 0.92026 0.81046 1.00000
  Cu7 Cu 0.75000 0.57974 0.31046 1.00000
  Cu8 Cu 0.75000 0.07974 0.18954 1.00000
  Cu9 Cu 0.25000 0.34555 0.16790 1.00000
  Cu10 Cu 0.25000 0.84555 0.33210 1.00000
  Cu11 Cu 0.75000 0.65445 0.83210 1.00000
  Cu12 Cu 0.75000 0.15445 0.66790 1.00000
  Cu13 Cu 0.25000 0.12370 0.98582 1.00000
  Cu14 Cu 0.25000 0.62370 0.51418 1.00000
  Cu15 Cu 0.75000 0.87630 0.01418 1.00000
  Cu16 Cu 0.75000 0.37630 0.48582 1.00000

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