MnBP2HPbO9

Alexandria ALEX

Alex-ID: agm006347673 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnBP2HPbO9

Alex-ID

agm006347673

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

363.91

Å³

晶胞参数 a

5.3763

晶胞参数 b

8.2092

晶胞参数 c

8.4158

α 角

91.79

β 角

101.33

γ 角

90.98

组成

元素组成（原子分数）

组成信息

化学式

MnBP2HPbO9

2.00 · 6.7%

4.00 · 13.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0051

eV/atom

形成能

-2.4552

eV/atom

校正后总能量

-230.1331

原始总能量

-214.1302

电子结构

间接带隙

3.9157

直接带隙

3.9628

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCDE2F9_0_spg2

分解产物

Mn3P4PbO14 B(HO)3 B8H4PbO15 MnP2PbO7 BPO4

计算时间

2024-12-05 08:43:57

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: agm006347673).

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 agm006347673
data_agm006347673
_cell_length_a     5.37633
_cell_length_b     8.20915
_cell_length_c     8.41579
_cell_angle_alpha  91.79411
_cell_angle_beta   101.33420
_cell_angle_gamma  90.98080
_cell_volume       363.90685
_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
  Mn1 Mn 0.27994 0.80244 0.20894 1.00000
  Mn2 Mn 0.72006 0.19756 0.79106 1.00000
  B1 B 0.10188 0.74074 0.55338 1.00000
  B2 B 0.89812 0.25926 0.44662 1.00000
  P1 P 0.22870 0.93994 0.81605 1.00000
  P2 P 0.77130 0.06006 0.18395 1.00000
  P3 P 0.18195 0.43461 0.70798 1.00000
  P4 P 0.81805 0.56539 0.29202 1.00000
  H1 H 0.40477 0.87974 0.53841 1.00000
  H2 H 0.59523 0.12026 0.46159 1.00000
  Pb1 Pb 0.69684 0.69643 0.91132 1.00000
  Pb2 Pb 0.30316 0.30357 0.08868 1.00000
  O1 O 0.48003 0.97354 0.75719 1.00000
  O2 O 0.51997 0.02646 0.24281 1.00000
  O3 O 0.43002 0.38604 0.82239 1.00000
  O4 O 0.56998 0.61396 0.17761 1.00000
  O5 O 0.27659 0.81427 0.46233 1.00000
  O6 O 0.72341 0.18573 0.53767 1.00000
  O7 O 0.24388 0.60690 0.64996 1.00000
  O8 O 0.75612 0.39310 0.35004 1.00000
  O9 O 0.28454 0.81166 0.95062 1.00000
  O10 O 0.71546 0.18834 0.04938 1.00000
  O11 O 0.13236 0.31712 0.55421 1.00000
  O12 O 0.86764 0.68288 0.44579 1.00000
  O13 O 0.10642 0.09313 0.87261 1.00000
  O14 O 0.89358 0.90687 0.12739 1.00000
  O15 O 0.02635 0.85895 0.67144 1.00000
  O16 O 0.97365 0.14105 0.32856 1.00000
  O17 O 0.03999 0.56879 0.20195 1.00000
  O18 O 0.96001 0.43121 0.79805 1.00000

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