Ba3Mn2P6(HO4)6

Alexandria ALEX

Alex-ID: agm006282001 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ba3Mn2P6(HO4)6

Alex-ID

agm006282001

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

985.38

Å³

晶胞参数 a

9.5084

晶胞参数 b

9.5084

晶胞参数 c

13.7564

α 角

69.27

β 角

110.73

γ 角

119.73

组成

元素组成（原子分数）

组成信息

化学式

Ba3Mn2P6(HO4)6

6.00 · 7.3%

4.00 · 4.9%

12.00 · 14.6%

48.00 · 58.5%

能量与稳定性

凸包上方能量

0.0164

eV/atom

形成能

-2.5412

eV/atom

校正后总能量

-598.3862

原始总能量

-557.9529

电子结构

间接带隙

0.6454

直接带隙

0.6543

费米能级态密度

-0.4973

总磁矩

16.0000

μB

其他信息

原型 ID

A2B3C6D6E24_1_spg167

分解产物

MnPH2O5 BaP2(HO2)4 Ba2P2O7 Ba2MnP4HO14

计算时间

2025-02-27 10:02:02

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: agm006282001).

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 agm006282001
data_agm006282001
_cell_length_a     9.50844
_cell_length_b     9.50844
_cell_length_c     13.75645
_cell_angle_alpha  69.27093
_cell_angle_beta   110.72907
_cell_angle_gamma  119.73491
_cell_volume       985.38202
_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 0.83918 0.25126 0.24972 1.00000
  Ba2 Ba 0.74874 0.16082 0.74972 1.00000
  Ba3 Ba 0.34542 0.34542 0.75000 1.00000
  Ba4 Ba 0.65458 0.65458 0.25000 1.00000
  Ba5 Ba 0.25126 0.83918 0.25028 1.00000
  Ba6 Ba 0.16082 0.74874 0.75028 1.00000
  Mn1 Mn 0.75698 0.75698 0.75000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Mn4 Mn 0.24302 0.24302 0.25000 1.00000
  P1 P 0.95439 0.10003 0.59747 1.00000
  P2 P 0.74800 0.54989 0.58978 1.00000
  P3 P 0.76030 0.40508 0.89627 1.00000
  P4 P 0.40508 0.76030 0.60373 1.00000
  P5 P 0.89997 0.04561 0.09747 1.00000
  P6 P 0.45011 0.25200 0.08978 1.00000
  P7 P 0.54989 0.74800 0.91022 1.00000
  P8 P 0.10003 0.95439 0.90253 1.00000
  P9 P 0.23970 0.59492 0.10373 1.00000
  P10 P 0.59492 0.23970 0.39627 1.00000
  P11 P 0.25200 0.45011 0.41022 1.00000
  P12 P 0.04561 0.89997 0.40253 1.00000
  H1 H 0.92709 0.49223 0.05027 1.00000
  H2 H 0.99612 0.11964 0.94782 1.00000
  H3 H 0.88036 0.00388 0.44782 1.00000
  H4 H 0.38722 0.43772 0.94152 1.00000
  H5 H 0.43772 0.38722 0.55848 1.00000
  H6 H 0.50777 0.07291 0.55027 1.00000
  H7 H 0.49223 0.92709 0.44973 1.00000
  H8 H 0.61278 0.56228 0.05848 1.00000
  H9 H 0.56228 0.61278 0.44152 1.00000
  H10 H 0.11964 0.99612 0.55218 1.00000
  H11 H 0.00388 0.88036 0.05218 1.00000
  H12 H 0.07291 0.50777 0.94973 1.00000
  O1 O 0.99819 0.27889 0.60132 1.00000
  O2 O 0.81622 0.98326 0.66172 1.00000
  O3 O 0.98326 0.81622 0.83828 1.00000
  O4 O 0.69094 0.83566 0.85130 1.00000
  O5 O 0.83566 0.69094 0.64870 1.00000
  O6 O 0.88460 0.49939 0.59360 1.00000
  O7 O 0.90877 0.44471 0.85462 1.00000
  O8 O 0.81725 0.40531 0.01994 1.00000
  O9 O 0.68101 0.53052 0.83791 1.00000
  O10 O 0.53052 0.68101 0.66209 1.00000
  O11 O 0.91345 0.12389 0.97664 1.00000
  O12 O 0.60273 0.39497 0.13625 1.00000
  O13 O 0.60503 0.39727 0.63625 1.00000
  O14 O 0.87611 0.08655 0.47664 1.00000
  O15 O 0.61877 0.23141 0.88650 1.00000
  O16 O 0.23141 0.61877 0.61350 1.00000
  O17 O 0.89333 0.93812 0.36017 1.00000
  O18 O 0.93812 0.89333 0.13983 1.00000
  O19 O 0.59469 0.18275 0.51994 1.00000
  O20 O 0.72111 0.00181 0.10132 1.00000
  O21 O 0.32112 0.38562 0.53239 1.00000
  O22 O 0.38562 0.32112 0.96761 1.00000
  O23 O 0.55529 0.09123 0.35462 1.00000
  O24 O 0.50061 0.11540 0.09360 1.00000
  O25 O 0.49939 0.88460 0.90640 1.00000
  O26 O 0.44471 0.90877 0.64538 1.00000
  O27 O 0.61438 0.67888 0.03239 1.00000
  O28 O 0.67888 0.61438 0.46761 1.00000
  O29 O 0.27889 0.99819 0.89868 1.00000
  O30 O 0.40531 0.81725 0.48006 1.00000
  O31 O 0.10667 0.06188 0.63983 1.00000
  O32 O 0.06188 0.10667 0.86017 1.00000
  O33 O 0.76859 0.38123 0.38650 1.00000
  O34 O 0.38123 0.76859 0.11350 1.00000
  O35 O 0.12389 0.91345 0.52336 1.00000
  O36 O 0.39497 0.60273 0.36375 1.00000
  O37 O 0.39727 0.60503 0.86375 1.00000
  O38 O 0.08655 0.87611 0.02336 1.00000
  O39 O 0.31899 0.46948 0.16209 1.00000
  O40 O 0.46948 0.31899 0.33791 1.00000
  O41 O 0.18275 0.59469 0.98006 1.00000
  O42 O 0.09123 0.55529 0.14538 1.00000
  O43 O 0.11540 0.50061 0.40640 1.00000
  O44 O 0.16434 0.30906 0.35130 1.00000
  O45 O 0.30906 0.16434 0.14870 1.00000
  O46 O 0.18378 0.01674 0.33828 1.00000
  O47 O 0.01674 0.18378 0.16172 1.00000
  O48 O 0.00181 0.72111 0.39868 1.00000

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