Ca3(Tl3Pd)4

Alexandria ALEX

Alex-ID: agm008282003 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Ca3(Tl3Pd)4

Alex-ID

agm008282003

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

1,486.66

Å³

晶胞参数 a

10.3449

晶胞参数 b

10.3449

晶胞参数 c

16.0408

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

Ca3(Tl3Pd)4

9.00 · 15.8%

36.00 · 63.2%

12.00 · 21.1%

能量与稳定性

凸包上方能量

0.0239

eV/atom

形成能

-0.2697

eV/atom

校正后总能量

-180.8896

原始总能量

-180.8896

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

30.9460

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C12_40_spg164

分解产物

CaTlPd2 CaTlPd Tl

计算时间

2025-02-27 04:56:28

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: agm008282003).

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 agm008282003
data_agm008282003
_cell_length_a     10.34491
_cell_length_b     10.34491
_cell_length_c     16.04085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1486.65924
_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
  Ca1 Ca 0.66667 0.33333 0.98366 1.00000
  Ca2 Ca 0.33333 0.66667 0.01634 1.00000
  Ca3 Ca 0.49291 0.98582 0.69338 1.00000
  Ca4 Ca 0.50709 0.01418 0.30662 1.00000
  Ca5 Ca 0.49291 0.50709 0.69338 1.00000
  Ca6 Ca 0.50709 0.49291 0.30662 1.00000
  Ca7 Ca 0.01418 0.50709 0.69338 1.00000
  Ca8 Ca 0.98582 0.49291 0.30662 1.00000
  Ca9 Ca 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.61867 1.00000
  Tl2 Tl 0.33333 0.66667 0.38133 1.00000
  Tl3 Tl 0.78655 0.57309 0.81121 1.00000
  Tl4 Tl 0.21345 0.42691 0.18879 1.00000
  Tl5 Tl 0.78655 0.21345 0.81121 1.00000
  Tl6 Tl 0.21345 0.78655 0.18879 1.00000
  Tl7 Tl 0.42691 0.21345 0.81121 1.00000
  Tl8 Tl 0.57309 0.78655 0.18879 1.00000
  Tl9 Tl 0.22199 0.44397 0.83086 1.00000
  Tl10 Tl 0.77801 0.55603 0.16914 1.00000
  Tl11 Tl 0.22199 0.77801 0.83086 1.00000
  Tl12 Tl 0.77801 0.22199 0.16914 1.00000
  Tl13 Tl 0.55603 0.77801 0.83086 1.00000
  Tl14 Tl 0.44397 0.22199 0.16914 1.00000
  Tl15 Tl 0.66667 0.33333 0.42285 1.00000
  Tl16 Tl 0.33333 0.66667 0.57715 1.00000
  Tl17 Tl 0.70627 0.70627 0.00000 1.00000
  Tl18 Tl 0.29373 0.29373 0.00000 1.00000
  Tl19 Tl 0.00000 0.29373 0.00000 1.00000
  Tl20 Tl 0.00000 0.70627 0.00000 1.00000
  Tl21 Tl 0.29373 0.00000 0.00000 1.00000
  Tl22 Tl 0.70627 0.00000 0.00000 1.00000
  Tl23 Tl 0.00000 0.00000 0.87694 1.00000
  Tl24 Tl 0.00000 0.00000 0.12306 1.00000
  Tl25 Tl 0.65434 0.65434 0.50000 1.00000
  Tl26 Tl 0.34566 0.34566 0.50000 1.00000
  Tl27 Tl 0.00000 0.34566 0.50000 1.00000
  Tl28 Tl 0.00000 0.65434 0.50000 1.00000
  Tl29 Tl 0.34566 0.00000 0.50000 1.00000
  Tl30 Tl 0.65434 0.00000 0.50000 1.00000
  Tl31 Tl 0.11390 0.22780 0.68012 1.00000
  Tl32 Tl 0.88610 0.77220 0.31988 1.00000
  Tl33 Tl 0.11390 0.88610 0.68012 1.00000
  Tl34 Tl 0.88610 0.11390 0.31988 1.00000
  Tl35 Tl 0.77220 0.88610 0.68012 1.00000
  Tl36 Tl 0.22780 0.11390 0.31988 1.00000
  Pd1 Pd 0.50558 0.01115 0.88548 1.00000
  Pd2 Pd 0.49442 0.98885 0.11452 1.00000
  Pd3 Pd 0.50558 0.49442 0.88548 1.00000
  Pd4 Pd 0.49442 0.50558 0.11452 1.00000
  Pd5 Pd 0.98885 0.49442 0.88548 1.00000
  Pd6 Pd 0.01115 0.50558 0.11452 1.00000
  Pd7 Pd 0.82711 0.65422 0.63815 1.00000
  Pd8 Pd 0.17289 0.34578 0.36185 1.00000
  Pd9 Pd 0.82711 0.17289 0.63815 1.00000
  Pd10 Pd 0.17289 0.82711 0.36185 1.00000
  Pd11 Pd 0.34578 0.17289 0.63815 1.00000
  Pd12 Pd 0.65422 0.82711 0.36185 1.00000

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