Ta4PdC

Alexandria ALEX

Alex-ID: agm003745708 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ta4PdC

Alex-ID

agm003745708

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

199.04

Å³

晶胞参数 a

5.4005

晶胞参数 b

5.6375

晶胞参数 c

6.5612

α 角

90.00

β 角

85.13

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ta4PdC

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.4555

eV/atom

形成能

0.0256

eV/atom

校正后总能量

-123.3478

原始总能量

-123.3478

电子结构

间接带隙

0.0000

直接带隙

0.0413

费米能级态密度

7.9625

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_1145_spg53

分解产物

Ta2Pd Ta2C

计算时间

2022-04-18 07:54:37.934200

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: agm003745708).

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

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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 agm003745708
data_agm003745708
_cell_length_a     5.40052
_cell_length_b     5.63748
_cell_length_c     6.56122
_cell_angle_alpha  90.00000
_cell_angle_beta   85.13131
_cell_angle_gamma  90.00000
_cell_volume       199.03766
_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 0.91727 0.61066 0.20639 1.00000
  Ta2 Ta 0.58273 0.11066 0.79361 1.00000
  Ta3 Ta 0.35450 0.35747 0.39624 1.00000
  Ta4 Ta 0.14550 0.85747 0.60376 1.00000
  Ta5 Ta 0.08273 0.38934 0.79361 1.00000
  Ta6 Ta 0.41727 0.88934 0.20639 1.00000
  Ta7 Ta 0.64550 0.64253 0.60376 1.00000
  Ta8 Ta 0.85450 0.14253 0.39624 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000

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