PrThTi2(Fe3Co8)2

Alexandria ALEX

Alex-ID: agm010683060 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

PrThTi2(Fe3Co8)2

Alex-ID

agm010683060

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

335.53

Å³

晶胞参数 a

6.4063

晶胞参数 b

6.4063

晶胞参数 c

11.9275

α 角

90.06

β 角

90.06

γ 角

43.27

组成

元素组成（原子分数）

组成信息

化学式

PrThTi2(Fe3Co8)2

1.00 · 3.8%

2.00 · 7.7%

6.00 · 23.1%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0219

eV/atom

形成能

-0.1196

eV/atom

校正后总能量

-195.8622

原始总能量

-195.8622

电子结构

间接带隙

0.0000

直接带隙

0.0016

费米能级态密度

31.7781

总磁矩

34.1757

μB

其他信息

原型 ID

ABC2D6E16_0_spg8

分解产物

Pr2Fe2Co15 Th2Fe2Co15 Fe4Co3 PrThCo4 TiCo3

计算时间

2024-07-14 00:59:45.449693

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: agm010683060).

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 agm010683060
data_agm010683060
_cell_length_a     6.40627
_cell_length_b     6.40627
_cell_length_c     11.92748
_cell_angle_alpha  90.05801
_cell_angle_beta   90.05801
_cell_angle_gamma  43.27061
_cell_volume       335.53073
_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
  Pr1 Pr 0.49749 0.49749 0.49740 1.00000
  Th1 Th 0.99642 0.99642 0.99655 1.00000
  Ti1 Ti 0.68431 0.68431 0.68470 1.00000
  Ti2 Ti 0.18385 0.18385 0.18348 1.00000
  Fe1 Fe 0.32158 0.32158 0.67904 1.00000
  Fe2 Fe 0.82270 0.82270 0.17721 1.00000
  Fe3 Fe 0.17754 0.17754 0.82292 1.00000
  Fe4 Fe 0.67889 0.67889 0.32130 1.00000
  Fe5 Fe 0.82411 0.82411 0.82447 1.00000
  Fe6 Fe 0.32306 0.32306 0.32296 1.00000
  Co1 Co 0.61085 0.61085 0.88928 1.00000
  Co2 Co 0.11222 0.11222 0.38804 1.00000
  Co3 Co 0.88804 0.88804 0.61235 1.00000
  Co4 Co 0.38953 0.38953 0.11094 1.00000
  Co5 Co 0.11487 0.11487 0.61458 1.00000
  Co6 Co 0.61303 0.61303 0.11330 1.00000
  Co7 Co 0.38510 0.38510 0.88499 1.00000
  Co8 Co 0.88373 0.88373 0.38371 1.00000
  Co9 Co 0.74907 0.24726 0.74986 1.00000
  Co10 Co 0.24952 0.74656 0.25026 1.00000
  Co11 Co 0.24726 0.74907 0.74986 1.00000
  Co12 Co 0.74656 0.24952 0.25026 1.00000
  Co13 Co 0.49906 0.00165 0.49808 1.00000
  Co14 Co 0.99882 0.50072 0.99817 1.00000
  Co15 Co 0.00165 0.49906 0.49808 1.00000
  Co16 Co 0.50072 0.99882 0.99817 1.00000

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