Ba2Pr19(NiI12)3

Alexandria ALEX

Alex-ID: agm009308347 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2Pr19(NiI12)3

Alex-ID

agm009308347

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,619.16

Å³

晶胞参数 a

10.0778

晶胞参数 b

10.0737

晶胞参数 c

26.9295

α 角

92.29

β 角

92.35

γ 角

106.21

组成

元素组成（原子分数）

组成信息

化学式

Ba2Pr19(NiI12)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

0.0026

eV/atom

形成能

-1.2802

eV/atom

校正后总能量

-244.7056

原始总能量

-244.7056

电子结构

间接带隙

0.0421

直接带隙

0.0965

费米能级态密度

16.1514

总磁矩

0.5908

μB

其他信息

原型 ID

A2B3C19D36_0_spg2

分解产物

Pr4NiI5 Pr2Ni2I BaI2 PrI2

计算时间

2024-12-06 18:01:25.480788

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: agm009308347).

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 agm009308347
data_agm009308347
_cell_length_a     10.07777
_cell_length_b     10.07368
_cell_length_c     26.92954
_cell_angle_alpha  92.29359
_cell_angle_beta   92.35222
_cell_angle_gamma  106.21409
_cell_volume       2619.16299
_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 0.84797 0.84889 0.16689 1.00000
  Ba2 Ba 0.15203 0.15111 0.83311 1.00000
  Pr1 Pr 0.50251 0.42330 0.09963 1.00000
  Pr2 Pr 0.81023 0.73070 0.76080 1.00000
  Pr3 Pr 0.17855 0.10632 0.43652 1.00000
  Pr4 Pr 0.79105 0.59049 0.00449 1.00000
  Pr5 Pr 0.10670 0.90161 0.66938 1.00000
  Pr6 Pr 0.47525 0.27879 0.34558 1.00000
  Pr7 Pr 0.48752 0.76601 0.03135 1.00000
  Pr8 Pr 0.80183 0.07762 0.69374 1.00000
  Pr9 Pr 0.17337 0.45204 0.37123 1.00000
  Pr10 Pr 0.18977 0.26930 0.23920 1.00000
  Pr11 Pr 0.49749 0.57670 0.90037 1.00000
  Pr12 Pr 0.82145 0.89368 0.56348 1.00000
  Pr13 Pr 0.89330 0.09839 0.33062 1.00000
  Pr14 Pr 0.20895 0.40951 0.99551 1.00000
  Pr15 Pr 0.52475 0.72121 0.65442 1.00000
  Pr16 Pr 0.19817 0.92238 0.30626 1.00000
  Pr17 Pr 0.51248 0.23399 0.96865 1.00000
  Pr18 Pr 0.82663 0.54796 0.62877 1.00000
  Pr19 Pr 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.18517 0.18819 0.33809 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.81483 0.81181 0.66191 1.00000
  I1 I 0.49254 0.72158 0.14965 1.00000
  I2 I 0.79774 0.02794 0.81141 1.00000
  I3 I 0.16963 0.40207 0.49109 1.00000
  I4 I 0.83409 0.51993 0.12076 1.00000
  I5 I 0.14256 0.82516 0.78457 1.00000
  I6 I 0.51313 0.19972 0.46267 1.00000
  I7 I 0.82189 0.90728 0.04202 1.00000
  I8 I 0.13612 0.21765 0.70839 1.00000
  I9 I 0.51081 0.59676 0.38845 1.00000
  I10 I 0.20226 0.97206 0.18859 1.00000
  I11 I 0.50746 0.27842 0.85035 1.00000
  I12 I 0.83037 0.59793 0.50891 1.00000
  I13 I 0.85744 0.17484 0.21543 1.00000
  I14 I 0.16591 0.48007 0.87924 1.00000
  I15 I 0.48687 0.80028 0.53733 1.00000
  I16 I 0.86388 0.78235 0.29161 1.00000
  I17 I 0.17811 0.09272 0.95798 1.00000
  I18 I 0.48919 0.40324 0.61155 1.00000
  I19 I 0.17414 0.32778 0.11152 1.00000
  I20 I 0.48186 0.63325 0.76997 1.00000
  I21 I 0.84611 0.99646 0.44259 1.00000
  I22 I 0.53383 0.98907 0.31480 1.00000
  I23 I 0.84842 0.29883 0.97639 1.00000
  I24 I 0.16319 0.61211 0.63790 1.00000
  I25 I 0.19184 0.58836 0.26478 1.00000
  I26 I 0.49880 0.89747 0.92422 1.00000
  I27 I 0.82081 0.21402 0.58746 1.00000
  I28 I 0.51814 0.36675 0.23003 1.00000
  I29 I 0.82586 0.67222 0.88848 1.00000
  I30 I 0.15389 0.00354 0.55741 1.00000
  I31 I 0.15158 0.70117 0.02361 1.00000
  I32 I 0.46617 0.01093 0.68520 1.00000
  I33 I 0.83681 0.38789 0.36210 1.00000
  I34 I 0.50120 0.10253 0.07578 1.00000
  I35 I 0.80816 0.41164 0.73522 1.00000
  I36 I 0.17919 0.78598 0.41254 1.00000

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