Ba2Pr19(CoCl12)3

Alexandria ALEX

Alex-ID: agm009308136 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2Pr19(CoCl12)3

Alex-ID

agm009308136

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,056.83

Å³

晶胞参数 a

9.2828

晶胞参数 b

9.1870

晶胞参数 c

24.9850

α 角

91.91

β 角

91.14

γ 角

104.92

组成

元素组成（原子分数）

组成信息

化学式

Ba2Pr19(CoCl12)3

2.00 · 3.3%

19.00 · 31.7%

3.00 · 5.0%

36.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2807

eV/atom

校正后总能量

-298.0909

原始总能量

-298.0909

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

28.3098

总磁矩

0.2245

μB

其他信息

原型 ID

A2B3C19D36_0_spg2

分解产物

Ba2Pr19(CoCl12)3

计算时间

2025-02-20 05:13:26

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: agm009308136).

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 agm009308136
data_agm009308136
_cell_length_a     9.28280
_cell_length_b     9.18699
_cell_length_c     24.98500
_cell_angle_alpha  91.91452
_cell_angle_beta   91.13959
_cell_angle_gamma  104.92416
_cell_volume       2056.82542
_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
  Ba1 Ba 0.14781 0.16094 0.83394 1.00000
  Ba2 Ba 0.85204 0.83918 0.16609 1.00000
  Pr1 Pr 0.59036 0.49033 0.89420 1.00000
  Pr2 Pr 0.28169 0.17033 0.23325 1.00000
  Pr3 Pr 0.91329 0.82149 0.56078 1.00000
  Pr4 Pr 0.39900 0.20495 0.99690 1.00000
  Pr5 Pr 0.08394 0.87334 0.33172 1.00000
  Pr6 Pr 0.71252 0.52071 0.66010 1.00000
  Pr7 Pr 0.22253 0.53228 0.96477 1.00000
  Pr8 Pr 0.91363 0.20397 0.30010 1.00000
  Pr9 Pr 0.54151 0.85365 0.62732 1.00000
  Pr10 Pr 0.71838 0.82963 0.76676 1.00000
  Pr11 Pr 0.40959 0.50954 0.10577 1.00000
  Pr12 Pr 0.08668 0.17847 0.43923 1.00000
  Pr13 Pr 0.91608 0.12660 0.66828 1.00000
  Pr14 Pr 0.60098 0.79495 0.00308 1.00000
  Pr15 Pr 0.28753 0.47928 0.33991 1.00000
  Pr16 Pr 0.08641 0.79604 0.69990 1.00000
  Pr17 Pr 0.77745 0.46769 0.03520 1.00000
  Pr18 Pr 0.45848 0.14640 0.37273 1.00000
  Pr19 Pr 0.49985 0.50009 0.50005 1.00000
  Co1 Co 0.81242 0.82275 0.66301 1.00000
  Co2 Co 0.49997 0.49994 0.99999 1.00000
  Co3 Co 0.18760 0.17724 0.33700 1.00000
  Cl1 Cl 0.29337 0.50206 0.85420 1.00000
  Cl2 Cl 0.98793 0.18033 0.18980 1.00000
  Cl3 Cl 0.60955 0.81214 0.51299 1.00000
  Cl4 Cl 0.46112 0.17283 0.88313 1.00000
  Cl5 Cl 0.15960 0.85022 0.21919 1.00000
  Cl6 Cl 0.77873 0.49605 0.54225 1.00000
  Cl7 Cl 0.10781 0.20648 0.95556 1.00000
  Cl8 Cl 0.79692 0.87774 0.28697 1.00000
  Cl9 Cl 0.42490 0.51838 0.60698 1.00000
  Cl10 Cl 0.01215 0.81982 0.81020 1.00000
  Cl11 Cl 0.70666 0.49804 0.14576 1.00000
  Cl12 Cl 0.39039 0.18799 0.48708 1.00000
  Cl13 Cl 0.84034 0.14979 0.78078 1.00000
  Cl14 Cl 0.53872 0.82706 0.11683 1.00000
  Cl15 Cl 0.22101 0.50397 0.45776 1.00000
  Cl16 Cl 0.20307 0.12226 0.71308 1.00000
  Cl17 Cl 0.89212 0.79349 0.04447 1.00000
  Cl18 Cl 0.57502 0.48170 0.39313 1.00000
  Cl19 Cl 0.67241 0.80952 0.89059 1.00000
  Cl20 Cl 0.36749 0.49231 0.22956 1.00000
  Cl21 Cl 0.00397 0.14198 0.55809 1.00000
  Cl22 Cl 0.99716 0.47301 0.68591 1.00000
  Cl23 Cl 0.68273 0.14740 0.02201 1.00000
  Cl24 Cl 0.36755 0.82552 0.36348 1.00000
  Cl25 Cl 0.41963 0.82629 0.73123 1.00000
  Cl26 Cl 0.11121 0.51310 0.07145 1.00000
  Cl27 Cl 0.79307 0.18736 0.40573 1.00000
  Cl28 Cl 0.63282 0.50767 0.77045 1.00000
  Cl29 Cl 0.32769 0.19037 0.10941 1.00000
  Cl30 Cl 0.99619 0.85801 0.44193 1.00000
  Cl31 Cl 0.31732 0.85255 0.97790 1.00000
  Cl32 Cl 0.00299 0.52699 0.31397 1.00000
  Cl33 Cl 0.63253 0.17446 0.63652 1.00000
  Cl34 Cl 0.88873 0.48680 0.92850 1.00000
  Cl35 Cl 0.58037 0.17367 0.26883 1.00000
  Cl36 Cl 0.20697 0.81283 0.59429 1.00000

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