MnBAs2HPbO9

Alexandria ALEX

Alex-ID: agm006347703 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnBAs2HPbO9

Alex-ID

agm006347703

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

398.73

Å³

晶胞参数 a

5.5245

晶胞参数 b

8.2681

晶胞参数 c

8.9044

α 角

90.37

β 角

101.20

γ 角

91.92

组成

元素组成（原子分数）

组成信息

化学式

MnBAs2HPbO9

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

0.0175

eV/atom

形成能

-1.9425

eV/atom

校正后总能量

-211.7118

原始总能量

-195.7089

电子结构

间接带隙

2.9873

直接带隙

3.0603

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

AsHPbO4 MnAs2PbO7 Mn7As6(HO6)4 As2PbO6 B8H4PbO15

计算时间

2025-03-15 08:14:53

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: agm006347703).

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 agm006347703
data_agm006347703
_cell_length_a     5.52452
_cell_length_b     8.26813
_cell_length_c     8.90436
_cell_angle_alpha  90.37400
_cell_angle_beta   101.19885
_cell_angle_gamma  91.91594
_cell_volume       398.72602
_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 0.27475 0.80116 0.19462 1.00000
  Mn2 Mn 0.72525 0.19884 0.80538 1.00000
  B1 B 0.13169 0.74567 0.54279 1.00000
  B2 B 0.86831 0.25433 0.45721 1.00000
  As1 As 0.22997 0.93368 0.81597 1.00000
  As2 As 0.77003 0.06632 0.18403 1.00000
  As3 As 0.18438 0.43801 0.70809 1.00000
  As4 As 0.81562 0.56199 0.29191 1.00000
  H1 H 0.46806 0.81208 0.49748 1.00000
  H2 H 0.53194 0.18792 0.50252 1.00000
  Pb1 Pb 0.74301 0.69231 0.92861 1.00000
  Pb2 Pb 0.25699 0.30769 0.07139 1.00000
  O1 O 0.53908 0.96254 0.81367 1.00000
  O2 O 0.46092 0.03746 0.18633 1.00000
  O3 O 0.44660 0.37653 0.82552 1.00000
  O4 O 0.55340 0.62347 0.17448 1.00000
  O5 O 0.29808 0.80220 0.44114 1.00000
  O6 O 0.70192 0.19780 0.55886 1.00000
  O7 O 0.27675 0.62450 0.64601 1.00000
  O8 O 0.72325 0.37550 0.35399 1.00000
  O9 O 0.19677 0.77904 0.94087 1.00000
  O10 O 0.80323 0.22096 0.05913 1.00000
  O11 O 0.10983 0.31750 0.54350 1.00000
  O12 O 0.89017 0.68250 0.45650 1.00000
  O13 O 0.09919 0.10775 0.85956 1.00000
  O14 O 0.90081 0.89225 0.14044 1.00000
  O15 O 0.05917 0.87674 0.63693 1.00000
  O16 O 0.94083 0.12326 0.36307 1.00000
  O17 O 0.04226 0.56231 0.18500 1.00000
  O18 O 0.95774 0.43769 0.81500 1.00000

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