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Ba4HoSi3PSe13

Alexandria ALEX

Alex-ID: agm010544487 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Ba4HoSi3PSe13
Alex-ID
agm010544487
元素数
5
位点数
88
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,600.18
ų
晶胞参数 a
13.0516
Å
晶胞参数 b
12.4483
Å
晶胞参数 c
16.4488
Å
α 角
90.00
°
β 角
103.36
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba4HoSi3PSe13
Ba
16.00 · 18.2%
Ho
4.00 · 4.5%
Si
12.00 · 13.6%
P
4.00 · 4.5%
Se
52.00 · 59.1%

能量与稳定性

凸包上方能量
0.0241
eV/atom
形成能
-1.2001
eV/atom
校正后总能量
-422.9143
eV
原始总能量
-422.9143
eV

电子结构

间接带隙
1.2125
eV
直接带隙
1.2125
eV
费米能级态密度
-0.0071
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D4E13_1_spg14

分解产物

Ba2SiSe4 BaPSe3 SiSe2 Ho2Se3 P

计算时间

2025-01-01 15:04:34.890496

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: agm010544487).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010544487
data_agm010544487
_cell_length_a     13.05160
_cell_length_b     12.44833
_cell_length_c     16.44882
_cell_angle_alpha  90.00000
_cell_angle_beta   103.35543
_cell_angle_gamma  90.00000
_cell_volume       2600.17815
_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 0.34131 0.31602 0.13103 1.00000
  Ba2 Ba 0.05171 0.67186 0.44754 1.00000
  Ba3 Ba 0.55171 0.82814 0.44754 1.00000
  Ba4 Ba 0.26827 0.32764 0.76409 1.00000
  Ba5 Ba 0.44829 0.17186 0.55246 1.00000
  Ba6 Ba 0.15869 0.81602 0.86897 1.00000
  Ba7 Ba 0.76827 0.17236 0.76409 1.00000
  Ba8 Ba 0.85500 0.82224 0.65839 1.00000
  Ba9 Ba 0.35500 0.67776 0.65839 1.00000
  Ba10 Ba 0.64500 0.32224 0.34161 1.00000
  Ba11 Ba 0.94829 0.32814 0.55246 1.00000
  Ba12 Ba 0.84131 0.18398 0.13103 1.00000
  Ba13 Ba 0.65869 0.68398 0.86897 1.00000
  Ba14 Ba 0.73173 0.67236 0.23591 1.00000
  Ba15 Ba 0.23173 0.82764 0.23591 1.00000
  Ba16 Ba 0.14500 0.17776 0.34161 1.00000
  Ho1 Ho 0.05090 0.52377 0.14315 1.00000
  Ho2 Ho 0.55090 0.97623 0.14315 1.00000
  Ho3 Ho 0.94910 0.47623 0.85685 1.00000
  Ho4 Ho 0.44910 0.02377 0.85685 1.00000
  Si1 Si 0.57879 0.38046 0.83070 1.00000
  Si2 Si 0.55723 0.22286 0.01221 1.00000
  Si3 Si 0.07686 0.58709 0.68390 1.00000
  Si4 Si 0.92121 0.88046 0.16930 1.00000
  Si5 Si 0.94277 0.72286 0.98779 1.00000
  Si6 Si 0.42314 0.08709 0.31610 1.00000
  Si7 Si 0.92314 0.41291 0.31610 1.00000
  Si8 Si 0.57686 0.91291 0.68390 1.00000
  Si9 Si 0.05723 0.27714 0.01221 1.00000
  Si10 Si 0.44277 0.77714 0.98779 1.00000
  Si11 Si 0.42121 0.61954 0.16930 1.00000
  Si12 Si 0.07879 0.11954 0.83070 1.00000
  P1 P 0.87960 0.97642 0.43166 1.00000
  P2 P 0.37960 0.52358 0.43166 1.00000
  P3 P 0.62040 0.47642 0.56834 1.00000
  P4 P 0.12040 0.02358 0.56834 1.00000
  Se1 Se 0.45437 0.50902 0.81723 1.00000
  Se2 Se 0.15719 0.48836 0.59613 1.00000
  Se3 Se 0.65536 0.94733 0.81921 1.00000
  Se4 Se 0.94126 0.04647 0.57292 1.00000
  Se5 Se 0.35512 0.63114 0.02351 1.00000
  Se6 Se 0.34464 0.05267 0.18079 1.00000
  Se7 Se 0.51328 0.22029 0.76473 1.00000
  Se8 Se 0.41161 0.79011 0.84390 1.00000
  Se9 Se 0.59711 0.04115 0.33157 1.00000
  Se10 Se 0.55874 0.54647 0.42708 1.00000
  Se11 Se 0.85512 0.86886 0.02351 1.00000
  Se12 Se 0.84464 0.44733 0.18079 1.00000
  Se13 Se 0.82321 0.80582 0.44926 1.00000
  Se14 Se 0.91161 0.70989 0.84390 1.00000
  Se15 Se 0.78512 0.94179 0.22533 1.00000
  Se16 Se 0.67679 0.30582 0.55074 1.00000
  Se17 Se 0.71488 0.44179 0.77467 1.00000
  Se18 Se 0.01328 0.27971 0.76473 1.00000
  Se19 Se 0.84281 0.51164 0.40387 1.00000
  Se20 Se 0.95437 0.99098 0.81723 1.00000
  Se21 Se 0.32321 0.69418 0.44926 1.00000
  Se22 Se 0.04563 0.00902 0.18277 1.00000
  Se23 Se 0.64488 0.36886 0.97649 1.00000
  Se24 Se 0.89746 0.23568 0.34797 1.00000
  Se25 Se 0.98672 0.72029 0.23527 1.00000
  Se26 Se 0.17679 0.19418 0.55074 1.00000
  Se27 Se 0.58839 0.20989 0.15610 1.00000
  Se28 Se 0.13186 0.43933 0.99512 1.00000
  Se29 Se 0.34281 0.98836 0.40387 1.00000
  Se30 Se 0.63186 0.06067 0.99512 1.00000
  Se31 Se 0.39746 0.26432 0.34797 1.00000
  Se32 Se 0.15536 0.55267 0.81921 1.00000
  Se33 Se 0.90289 0.54115 0.66843 1.00000
  Se34 Se 0.44126 0.45353 0.57292 1.00000
  Se35 Se 0.38509 0.21588 0.94986 1.00000
  Se36 Se 0.48672 0.77971 0.23527 1.00000
  Se37 Se 0.88509 0.28412 0.94986 1.00000
  Se38 Se 0.40289 0.95885 0.66843 1.00000
  Se39 Se 0.86814 0.56067 0.00488 1.00000
  Se40 Se 0.08839 0.29011 0.15610 1.00000
  Se41 Se 0.65719 0.01164 0.59613 1.00000
  Se42 Se 0.11491 0.71588 0.05014 1.00000
  Se43 Se 0.36814 0.93933 0.00488 1.00000
  Se44 Se 0.05874 0.95353 0.42708 1.00000
  Se45 Se 0.21488 0.05821 0.77467 1.00000
  Se46 Se 0.54563 0.49098 0.18277 1.00000
  Se47 Se 0.09711 0.45885 0.33157 1.00000
  Se48 Se 0.61491 0.78412 0.05014 1.00000
  Se49 Se 0.10254 0.76432 0.65203 1.00000
  Se50 Se 0.28512 0.55821 0.22533 1.00000
  Se51 Se 0.60254 0.73568 0.65203 1.00000
  Se52 Se 0.14488 0.13114 0.97649 1.00000
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