RbLaP4(H2O3)6

Alexandria ALEX

Alex-ID: agm006325704 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

RbLaP4(H2O3)6

Alex-ID

agm006325704

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

854.94

Å³

晶胞参数 a

7.6540

晶胞参数 b

7.6540

晶胞参数 c

15.4902

α 角

89.65

β 角

90.35

γ 角

70.42

组成

元素组成（原子分数）

组成信息

化学式

RbLaP4(H2O3)6

2.00 · 2.8%

8.00 · 11.1%

24.00 · 33.3%

36.00 · 50.0%

能量与稳定性

凸包上方能量

0.0296

eV/atom

形成能

-2.1487

eV/atom

校正后总能量

-466.0274

原始总能量

-440.7449

电子结构

间接带隙

5.3274

直接带隙

5.3277

费米能级态密度

0.0000

总磁矩

-0.0004

μB

其他信息

原型 ID

ABC4D12E18_0_spg15

分解产物

RbP2H5O8 PH3O4 LaPO4 H2O

计算时间

2025-03-11 06:38:15

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: agm006325704).

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 agm006325704
data_agm006325704
_cell_length_a     7.65397
_cell_length_b     7.65397
_cell_length_c     15.49020
_cell_angle_alpha  89.65477
_cell_angle_beta   90.34523
_cell_angle_gamma  70.41976
_cell_volume       854.94349
_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
  Rb1 Rb 0.47665 0.47665 0.75000 1.00000
  Rb2 Rb 0.52335 0.52335 0.25000 1.00000
  La1 La 0.11725 0.11725 0.75000 1.00000
  La2 La 0.88275 0.88275 0.25000 1.00000
  P1 P 0.02860 0.79576 0.58353 1.00000
  P2 P 0.79576 0.02860 0.91647 1.00000
  P3 P 0.97140 0.20424 0.41647 1.00000
  P4 P 0.20424 0.97140 0.08353 1.00000
  P5 P 0.17680 0.75715 0.92754 1.00000
  P6 P 0.75715 0.17680 0.57246 1.00000
  P7 P 0.82320 0.24285 0.07246 1.00000
  P8 P 0.24285 0.82320 0.42754 1.00000
  H1 H 0.13956 0.41277 0.61143 1.00000
  H2 H 0.41277 0.13956 0.88857 1.00000
  H3 H 0.86044 0.58723 0.38857 1.00000
  H4 H 0.58723 0.86044 0.11143 1.00000
  H5 H 0.25875 0.34364 0.89817 1.00000
  H6 H 0.34364 0.25875 0.60183 1.00000
  H7 H 0.74125 0.65636 0.10183 1.00000
  H8 H 0.65636 0.74125 0.39817 1.00000
  H9 H 0.72052 0.53386 0.94112 1.00000
  H10 H 0.53386 0.72052 0.55888 1.00000
  H11 H 0.27948 0.46614 0.05888 1.00000
  H12 H 0.46614 0.27948 0.44112 1.00000
  H13 H 0.72602 0.66648 0.60800 1.00000
  H14 H 0.66648 0.72602 0.89200 1.00000
  H15 H 0.27398 0.33352 0.39200 1.00000
  H16 H 0.33352 0.27398 0.10800 1.00000
  H17 H 0.87077 0.51651 0.81748 1.00000
  H18 H 0.51651 0.87077 0.68252 1.00000
  H19 H 0.12923 0.48349 0.18252 1.00000
  H20 H 0.48349 0.12923 0.31748 1.00000
  H21 H 0.95722 0.54849 0.72532 1.00000
  H22 H 0.54849 0.95722 0.77468 1.00000
  H23 H 0.04278 0.45151 0.27468 1.00000
  H24 H 0.45151 0.04278 0.22532 1.00000
  O1 O 0.95803 0.84506 0.95124 1.00000
  O2 O 0.84506 0.95803 0.54876 1.00000
  O3 O 0.04197 0.15494 0.04876 1.00000
  O4 O 0.15494 0.04197 0.45124 1.00000
  O5 O 0.14101 0.72697 0.49574 1.00000
  O6 O 0.72697 0.14101 0.00426 1.00000
  O7 O 0.85899 0.27303 0.50426 1.00000
  O8 O 0.27303 0.85899 0.99574 1.00000
  O9 O 0.13952 0.87117 0.64407 1.00000
  O10 O 0.87117 0.13952 0.85593 1.00000
  O11 O 0.86048 0.12883 0.35593 1.00000
  O12 O 0.12883 0.86048 0.14407 1.00000
  O13 O 0.96926 0.63723 0.61402 1.00000
  O14 O 0.63723 0.96926 0.88598 1.00000
  O15 O 0.03074 0.36277 0.38598 1.00000
  O16 O 0.36277 0.03074 0.11402 1.00000
  O17 O 0.81932 0.21016 0.66122 1.00000
  O18 O 0.21016 0.81932 0.83878 1.00000
  O19 O 0.18068 0.78984 0.33878 1.00000
  O20 O 0.78984 0.18068 0.16122 1.00000
  O21 O 0.23869 0.55477 0.94903 1.00000
  O22 O 0.55477 0.23869 0.55097 1.00000
  O23 O 0.76131 0.44523 0.05097 1.00000
  O24 O 0.44523 0.76131 0.44903 1.00000
  O25 O 0.22517 0.29311 0.63397 1.00000
  O26 O 0.29311 0.22517 0.86603 1.00000
  O27 O 0.77483 0.70689 0.36603 1.00000
  O28 O 0.70689 0.77483 0.13397 1.00000
  O29 O 0.69364 0.59183 0.88301 1.00000
  O30 O 0.59183 0.69364 0.61699 1.00000
  O31 O 0.30636 0.40817 0.11699 1.00000
  O32 O 0.40817 0.30636 0.38301 1.00000
  O33 O 0.97402 0.46313 0.77483 1.00000
  O34 O 0.46313 0.97402 0.72517 1.00000
  O35 O 0.02598 0.53687 0.22517 1.00000
  O36 O 0.53687 0.02598 0.27483 1.00000

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