Ba2Cu(PO3)6

Alexandria ALEX

Alex-ID: agm005237406 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba2Cu(PO3)6

Alex-ID

agm005237406

元素数

位点数

108

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,554.63

Å³

晶胞参数 a

7.4431

晶胞参数 b

9.7228

晶胞参数 c

21.6967

α 角

81.94

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba2Cu(PO3)6

8.00 · 7.4%

4.00 · 3.7%

24.00 · 22.2%

72.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7367

eV/atom

校正后总能量

-814.4083

原始总能量

-763.8434

电子结构

间接带隙

1.1126

直接带隙

1.1126

费米能级态密度

-0.2041

总磁矩

4.0160

μB

其他信息

原型 ID

AB2C6D18_7_spg14

分解产物

Ba2Cu(PO3)6

计算时间

2023-05-02 17:54:24.338801

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: agm005237406).

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 agm005237406
data_agm005237406
_cell_length_a     7.44311
_cell_length_b     9.72281
_cell_length_c     21.69669
_cell_angle_alpha  81.93813
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1554.62713
_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 0.85402 0.27821 0.98906 1.00000
  Ba2 Ba 0.64598 0.27821 0.48906 1.00000
  Ba3 Ba 0.35402 0.72179 0.51094 1.00000
  Ba4 Ba 0.61324 0.87594 0.11664 1.00000
  Ba5 Ba 0.11324 0.12406 0.38336 1.00000
  Ba6 Ba 0.14598 0.72179 0.01094 1.00000
  Ba7 Ba 0.38676 0.12406 0.88336 1.00000
  Ba8 Ba 0.88676 0.87594 0.61664 1.00000
  Cu1 Cu 0.67054 0.62228 0.74592 1.00000
  Cu2 Cu 0.17054 0.37772 0.75408 1.00000
  Cu3 Cu 0.82946 0.62228 0.24592 1.00000
  Cu4 Cu 0.32946 0.37772 0.25408 1.00000
  P1 P 0.54558 0.54049 0.89390 1.00000
  P2 P 0.38865 0.02386 0.61225 1.00000
  P3 P 0.44345 0.89809 0.74194 1.00000
  P4 P 0.45442 0.45951 0.10610 1.00000
  P5 P 0.55655 0.10191 0.25806 1.00000
  P6 P 0.88865 0.97614 0.88775 1.00000
  P7 P 0.64364 0.32040 0.74684 1.00000
  P8 P 0.65011 0.47765 0.62112 1.00000
  P9 P 0.84989 0.47765 0.12112 1.00000
  P10 P 0.61135 0.97614 0.38775 1.00000
  P11 P 0.15011 0.52235 0.87888 1.00000
  P12 P 0.94345 0.10191 0.75806 1.00000
  P13 P 0.85636 0.32040 0.24684 1.00000
  P14 P 0.95442 0.54049 0.39390 1.00000
  P15 P 0.35636 0.67960 0.25316 1.00000
  P16 P 0.65740 0.77516 0.96072 1.00000
  P17 P 0.15740 0.22484 0.53928 1.00000
  P18 P 0.05655 0.89809 0.24194 1.00000
  P19 P 0.34260 0.22484 0.03928 1.00000
  P20 P 0.11135 0.02386 0.11225 1.00000
  P21 P 0.84260 0.77516 0.46072 1.00000
  P22 P 0.34989 0.52235 0.37888 1.00000
  P23 P 0.14364 0.67960 0.75316 1.00000
  P24 P 0.04558 0.45951 0.60610 1.00000
  O1 O 0.42971 0.95315 0.41835 1.00000
  O2 O 0.91768 0.62344 0.33148 1.00000
  O3 O 0.63324 0.61593 0.94861 1.00000
  O4 O 0.96356 0.70483 0.72348 1.00000
  O5 O 0.23668 0.56436 0.23566 1.00000
  O6 O 0.83509 0.43537 0.58901 1.00000
  O7 O 0.09001 0.02350 0.18637 1.00000
  O8 O 0.61462 0.34321 0.67199 1.00000
  O9 O 0.72330 0.09620 0.40335 1.00000
  O10 O 0.41768 0.37656 0.16852 1.00000
  O11 O 0.74803 0.17949 0.25888 1.00000
  O12 O 0.08232 0.37656 0.66852 1.00000
  O13 O 0.73668 0.43564 0.26434 1.00000
  O14 O 0.02207 0.84630 0.46236 1.00000
  O15 O 0.59156 0.81120 0.71829 1.00000
  O16 O 0.76332 0.43564 0.76434 1.00000
  O17 O 0.88538 0.34321 0.17199 1.00000
  O18 O 0.53818 0.04546 0.19850 1.00000
  O19 O 0.72856 0.83482 0.39965 1.00000
  O20 O 0.46182 0.95454 0.80150 1.00000
  O21 O 0.48688 0.52230 0.42934 1.00000
  O22 O 0.22245 0.22756 0.98314 1.00000
  O23 O 0.53644 0.70483 0.22348 1.00000
  O24 O 0.07029 0.95315 0.91835 1.00000
  O25 O 0.96182 0.04546 0.69850 1.00000
  O26 O 0.17482 0.39366 0.84791 1.00000
  O27 O 0.82518 0.60634 0.15209 1.00000
  O28 O 0.01312 0.52230 0.92934 1.00000
  O29 O 0.86676 0.61593 0.44861 1.00000
  O30 O 0.33509 0.56463 0.91099 1.00000
  O31 O 0.58232 0.62344 0.83148 1.00000
  O32 O 0.77670 0.09620 0.90335 1.00000
  O33 O 0.24803 0.82051 0.24112 1.00000
  O34 O 0.46356 0.29517 0.77652 1.00000
  O35 O 0.09045 0.61063 0.59104 1.00000
  O36 O 0.09156 0.18880 0.78171 1.00000
  O37 O 0.59045 0.38937 0.90896 1.00000
  O38 O 0.38538 0.65679 0.32801 1.00000
  O39 O 0.03818 0.95454 0.30150 1.00000
  O40 O 0.52207 0.15370 0.03764 1.00000
  O41 O 0.90844 0.81120 0.21829 1.00000
  O42 O 0.13324 0.38407 0.55139 1.00000
  O43 O 0.25197 0.82051 0.74112 1.00000
  O44 O 0.40844 0.18880 0.28171 1.00000
  O45 O 0.40999 0.02350 0.68637 1.00000
  O46 O 0.32518 0.39366 0.34791 1.00000
  O47 O 0.16491 0.56463 0.41099 1.00000
  O48 O 0.59001 0.97650 0.31363 1.00000
  O49 O 0.47793 0.84630 0.96236 1.00000
  O50 O 0.26332 0.56436 0.73566 1.00000
  O51 O 0.03644 0.29517 0.27652 1.00000
  O52 O 0.11462 0.65679 0.82801 1.00000
  O53 O 0.27144 0.16518 0.60035 1.00000
  O54 O 0.72245 0.77244 0.51686 1.00000
  O55 O 0.90955 0.38937 0.40896 1.00000
  O56 O 0.90999 0.97650 0.81363 1.00000
  O57 O 0.92971 0.04685 0.08165 1.00000
  O58 O 0.57029 0.04685 0.58165 1.00000
  O59 O 0.27670 0.90380 0.59665 1.00000
  O60 O 0.98688 0.47770 0.07066 1.00000
  O61 O 0.36676 0.38407 0.05139 1.00000
  O62 O 0.66491 0.43537 0.08901 1.00000
  O63 O 0.27755 0.22756 0.48314 1.00000
  O64 O 0.67482 0.60634 0.65209 1.00000
  O65 O 0.22856 0.16518 0.10035 1.00000
  O66 O 0.22330 0.90380 0.09665 1.00000
  O67 O 0.75197 0.17949 0.75888 1.00000
  O68 O 0.77755 0.77244 0.01686 1.00000
  O69 O 0.40955 0.61063 0.09104 1.00000
  O70 O 0.51312 0.47770 0.57066 1.00000
  O71 O 0.97793 0.15370 0.53764 1.00000
  O72 O 0.77144 0.83482 0.89965 1.00000

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