Ac2Pr5Tm3

Alexandria ALEX

Alex-ID: agm005607743 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ac2Pr5Tm3

Alex-ID

agm005607743

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

748.42

Å³

晶胞参数 a

11.8529

晶胞参数 b

10.2970

晶胞参数 c

12.3732

α 角

133.80

β 角

135.95

γ 角

54.81

组成

元素组成（原子分数）

组成信息

化学式

Ac2Pr5Tm3

4.00 · 20.0%

10.00 · 50.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.1863

eV/atom

形成能

0.1855

eV/atom

校正后总能量

-87.3930

原始总能量

-87.3930

电子结构

间接带隙

0.0000

直接带隙

0.0048

费米能级态密度

31.5575

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_319_spg15

分解产物

PrTm2 Ac Pr

计算时间

2023-06-25 07:19:57.805294

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: agm005607743).

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 agm005607743
data_agm005607743
_cell_length_a     11.85286
_cell_length_b     10.29699
_cell_length_c     12.37319
_cell_angle_alpha  133.79828
_cell_angle_beta   135.95238
_cell_angle_gamma  54.81100
_cell_volume       748.41604
_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
  Ac1 Ac 0.86243 0.86682 0.72618 1.00000
  Ac2 Ac 0.13757 0.13318 0.27382 1.00000
  Ac3 Ac 0.36375 0.85936 0.72618 1.00000
  Ac4 Ac 0.63625 0.14064 0.27382 1.00000
  Pr1 Pr 0.24861 0.49861 0.99722 1.00000
  Pr2 Pr 0.75139 0.50139 0.00278 1.00000
  Pr3 Pr 0.97218 0.72218 0.44435 1.00000
  Pr4 Pr 0.53460 0.28460 0.56921 1.00000
  Pr5 Pr 0.02782 0.27782 0.55564 1.00000
  Pr6 Pr 0.46540 0.71540 0.43079 1.00000
  Pr7 Pr 0.78088 0.57103 0.75503 1.00000
  Pr8 Pr 0.21912 0.42897 0.24497 1.00000
  Pr9 Pr 0.47415 0.18400 0.75503 1.00000
  Pr10 Pr 0.52585 0.81600 0.24497 1.00000
  Tm1 Tm 0.24234 0.99234 0.98469 1.00000
  Tm2 Tm 0.75766 0.00766 0.01531 1.00000
  Tm3 Tm 0.72171 0.44230 0.25654 1.00000
  Tm4 Tm 0.27829 0.55770 0.74346 1.00000
  Tm5 Tm 0.03483 0.81424 0.25654 1.00000
  Tm6 Tm 0.96517 0.18576 0.74346 1.00000

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