TlBiPd3

Alexandria ALEX

Alex-ID: agm005777980 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

TlBiPd3

Alex-ID

agm005777980

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

199.35

Å³

晶胞参数 a

4.8697

晶胞参数 b

5.5837

晶胞参数 c

7.8340

α 角

90.00

β 角

110.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TlBiPd3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.1069

eV/atom

形成能

-0.1598

eV/atom

校正后总能量

-45.2492

原始总能量

-45.2492

电子结构

间接带隙

0.0000

直接带隙

0.0150

费米能级态密度

5.1364

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_4849_spg11

分解产物

Tl2Pd3 TlBiPd6 BiPd

计算时间

2023-07-05 09:30:24.563325

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: agm005777980).

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 agm005777980
data_agm005777980
_cell_length_a     4.86972
_cell_length_b     5.58371
_cell_length_c     7.83396
_cell_angle_alpha  90.00000
_cell_angle_beta   110.63656
_cell_angle_gamma  90.00000
_cell_volume       199.34578
_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
  Tl1 Tl 0.61577 0.75000 0.39240 1.00000
  Tl2 Tl 0.38423 0.25000 0.60760 1.00000
  Bi1 Bi 0.10135 0.25000 0.15152 1.00000
  Bi2 Bi 0.89865 0.75000 0.84848 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.02160 0.75000 0.22610 1.00000
  Pd4 Pd 0.97840 0.25000 0.77390 1.00000
  Pd5 Pd 0.75929 0.25000 0.37738 1.00000
  Pd6 Pd 0.24071 0.75000 0.62262 1.00000

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