Mn2B6PbO12
Alexandria ALEXAlex-ID: agm020366223 · 空间群: P2_1/c (#14)
基础信息
化学式
Mn2B6PbO12
Alex-ID
agm020366223
元素数
4
位点数
84
空间群
P2_1/c (#14)
晶系
monoclinic
体积
882.97
ų
晶胞参数 a
6.5818
Å
晶胞参数 b
6.9660
Å
晶胞参数 c
20.2757
Å
α 角
90.00
°
β 角
108.23
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Mn2B6PbO12
Mn
8.00 · 9.5%
B
24.00 · 28.6%
Pb
4.00 · 4.8%
O
48.00 · 57.1%
能量与稳定性
凸包上方能量
0.0139
eV/atom
形成能
-2.5957
eV/atom
校正后总能量
-704.4796
eV
原始总能量
-657.3229
eV
电子结构
间接带隙
4.0646
eV
直接带隙
4.0646
eV
费米能级态密度
0.0000
总磁矩
39.9998
μB
其他信息
原型 ID
AB2C6D12_16_spg14
分解产物
Mn2B2O5 B10(Pb2O7)3 MnB4O7
计算时间
2025-03-10 16:09:08
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: agm020366223).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm020366223
data_agm020366223
_cell_length_a 6.58184
_cell_length_b 6.96604
_cell_length_c 20.27565
_cell_angle_alpha 90.00000
_cell_angle_beta 108.22959
_cell_angle_gamma 90.00000
_cell_volume 882.96890
_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 0.90646 0.27466 0.97532 1.00000
Mn2 Mn 0.90646 0.22534 0.47532 1.00000
Mn3 Mn 0.09354 0.72534 0.02468 1.00000
Mn4 Mn 0.09354 0.77466 0.52468 1.00000
Mn5 Mn 0.99599 0.26991 0.76569 1.00000
Mn6 Mn 0.99599 0.23009 0.26569 1.00000
Mn7 Mn 0.00401 0.73009 0.23431 1.00000
Mn8 Mn 0.00401 0.76991 0.73431 1.00000
B1 B 0.98476 0.95434 0.87337 1.00000
B2 B 0.98476 0.54566 0.37337 1.00000
B3 B 0.01524 0.04566 0.12663 1.00000
B4 B 0.01524 0.45434 0.62663 1.00000
B5 B 0.30298 0.31896 0.96697 1.00000
B6 B 0.30298 0.18104 0.46697 1.00000
B7 B 0.69702 0.68104 0.03303 1.00000
B8 B 0.69702 0.81896 0.53303 1.00000
B9 B 0.46959 0.43405 0.87863 1.00000
B10 B 0.46959 0.06595 0.37863 1.00000
B11 B 0.53041 0.56595 0.12137 1.00000
B12 B 0.53041 0.93405 0.62137 1.00000
B13 B 0.14130 0.60530 0.89136 1.00000
B14 B 0.14130 0.89470 0.39136 1.00000
B15 B 0.85870 0.39470 0.10864 1.00000
B16 B 0.85870 0.10530 0.60864 1.00000
B17 B 0.74356 0.52961 0.82430 1.00000
B18 B 0.74356 0.97039 0.32430 1.00000
B19 B 0.25644 0.47039 0.17570 1.00000
B20 B 0.25644 0.02961 0.67570 1.00000
B21 B 0.45667 0.30695 0.75916 1.00000
B22 B 0.45667 0.19305 0.25916 1.00000
B23 B 0.54333 0.69305 0.24084 1.00000
B24 B 0.54333 0.80695 0.74084 1.00000
Pb1 Pb 0.51050 0.93134 0.88966 1.00000
Pb2 Pb 0.51050 0.56866 0.38966 1.00000
Pb3 Pb 0.48950 0.06866 0.11034 1.00000
Pb4 Pb 0.48950 0.43134 0.61034 1.00000
O1 O 0.34369 0.60791 0.87669 1.00000
O2 O 0.34369 0.89209 0.37669 1.00000
O3 O 0.65631 0.39209 0.12331 1.00000
O4 O 0.65631 0.10791 0.62331 1.00000
O5 O 0.69367 0.46909 0.88612 1.00000
O6 O 0.69367 0.03091 0.38612 1.00000
O7 O 0.30633 0.53091 0.11388 1.00000
O8 O 0.30633 0.96909 0.61388 1.00000
O9 O 0.97178 0.53435 0.82971 1.00000
O10 O 0.97178 0.96565 0.32971 1.00000
O11 O 0.02822 0.46565 0.17029 1.00000
O12 O 0.02822 0.03435 0.67029 1.00000
O13 O 0.65195 0.39121 0.76574 1.00000
O14 O 0.65195 0.10879 0.26574 1.00000
O15 O 0.34805 0.60879 0.23426 1.00000
O16 O 0.34805 0.89121 0.73426 1.00000
O17 O 0.35723 0.22198 0.69627 1.00000
O18 O 0.35723 0.27802 0.19627 1.00000
O19 O 0.64277 0.77802 0.30373 1.00000
O20 O 0.64277 0.72198 0.80373 1.00000
O21 O 0.85641 0.07194 0.89661 1.00000
O22 O 0.85641 0.42806 0.39661 1.00000
O23 O 0.14359 0.92806 0.10339 1.00000
O24 O 0.14359 0.57194 0.60339 1.00000
O25 O 0.46457 0.30747 0.93688 1.00000
O26 O 0.46457 0.19253 0.43688 1.00000
O27 O 0.53543 0.69253 0.06312 1.00000
O28 O 0.53543 0.80747 0.56312 1.00000
O29 O 0.08583 0.79476 0.91527 1.00000
O30 O 0.08583 0.70524 0.41527 1.00000
O31 O 0.91417 0.20524 0.08473 1.00000
O32 O 0.91417 0.29476 0.58473 1.00000
O33 O 0.15866 0.47582 0.95233 1.00000
O34 O 0.15866 0.02418 0.45233 1.00000
O35 O 0.84134 0.52418 0.04767 1.00000
O36 O 0.84134 0.97582 0.54767 1.00000
O37 O 0.36171 0.31953 0.81066 1.00000
O38 O 0.36171 0.18047 0.31066 1.00000
O39 O 0.63829 0.68047 0.18934 1.00000
O40 O 0.63829 0.81953 0.68934 1.00000
O41 O 0.25822 0.17935 0.00601 1.00000
O42 O 0.25822 0.32065 0.50601 1.00000
O43 O 0.74178 0.82065 0.99399 1.00000
O44 O 0.74178 0.67935 0.49399 1.00000
O45 O 0.02530 0.98805 0.81139 1.00000
O46 O 0.02530 0.51195 0.31139 1.00000
O47 O 0.97470 0.01195 0.18861 1.00000
O48 O 0.97470 0.48805 0.68861 1.00000
