Ca2Mn2B4O13
Alexandria ALEXAlex-ID: agm005232152 · 空间群: Pmc2_1 (#26)
基础信息
化学式
Ca2Mn2B4O13
Alex-ID
agm005232152
元素数
4
位点数
84
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
954.91
ų
晶胞参数 a
8.9596
Å
晶胞参数 b
12.0361
Å
晶胞参数 c
8.8550
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ca2Mn2B4O13
Ca
8.00 · 9.5%
Mn
8.00 · 9.5%
B
16.00 · 19.0%
O
52.00 · 61.9%
能量与稳定性
凸包上方能量
0.1549
eV/atom
形成能
-2.4702
eV/atom
校正后总能量
-661.5319
eV
原始总能量
-611.5660
eV
电子结构
间接带隙
0.0368
eV
直接带隙
0.0368
eV
费米能级态密度
10.4881
总磁矩
23.8382
μB
其他信息
原型 ID
A2B2C4D13_11_spg55
分解产物
Ca2B6O11 Ca2Mn3O8 MnO2 CaO10
计算时间
2024-11-11 21:56:53
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: agm005232152).
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 agm005232152
data_agm005232152
_cell_length_a 8.95956
_cell_length_b 12.03609
_cell_length_c 8.85502
_cell_angle_alpha 89.99996
_cell_angle_beta 89.99996
_cell_angle_gamma 90.00483
_cell_volume 954.90780
_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
Ca1 Ca 0.76001 0.38734 0.23368 1.00000
Ca2 Ca 0.24496 0.61580 0.23640 1.00000
Ca3 Ca 0.25509 0.11576 0.76363 1.00000
Ca4 Ca 0.74009 0.88728 0.76627 1.00000
Ca5 Ca 0.24496 0.61580 0.76360 1.00000
Ca6 Ca 0.76001 0.38734 0.76632 1.00000
Ca7 Ca 0.74009 0.88728 0.23373 1.00000
Ca8 Ca 0.25509 0.11576 0.23637 1.00000
Mn1 Mn 0.49606 0.49825 0.00000 1.00000
Mn2 Mn 0.00384 0.99827 1.00000 1.00000
Mn3 Mn 0.01798 0.49884 0.00000 1.00000
Mn4 Mn 0.48251 0.99886 1.00000 1.00000
Mn5 Mn 0.02289 0.26261 0.00000 1.00000
Mn6 Mn 0.97916 0.73476 0.00000 1.00000
Mn7 Mn 0.52082 0.23481 1.00000 1.00000
Mn8 Mn 0.47718 0.76262 1.00000 1.00000
B1 B 0.77765 0.23448 0.50000 1.00000
B2 B 0.22375 0.76689 0.50000 1.00000
B3 B 0.27619 0.26688 0.50000 1.00000
B4 B 0.72234 0.73446 0.50000 1.00000
B5 B 0.76835 0.04531 0.50000 1.00000
B6 B 0.23060 0.95580 0.50000 1.00000
B7 B 0.26935 0.45580 0.50000 1.00000
B8 B 0.73164 0.54530 0.50000 1.00000
B9 B 0.90306 0.13813 0.28970 1.00000
B10 B 0.09751 0.86188 0.28988 1.00000
B11 B 0.40243 0.36189 0.71013 1.00000
B12 B 0.59692 0.63810 0.71031 1.00000
B13 B 0.09752 0.86188 0.71012 1.00000
B14 B 0.90306 0.13813 0.71030 1.00000
B15 B 0.59692 0.63810 0.28969 1.00000
B16 B 0.40243 0.36189 0.28987 1.00000
O1 O 0.69497 0.34629 0.50000 1.00000
O2 O 0.30753 0.65511 0.50000 1.00000
O3 O 0.19240 0.15511 0.50000 1.00000
O4 O 0.80503 0.84628 0.50000 1.00000
O5 O 0.68328 0.93512 0.50000 1.00000
O6 O 0.31455 0.06647 0.50000 1.00000
O7 O 0.18538 0.56645 0.50000 1.00000
O8 O 0.81672 0.43514 0.50000 1.00000
O9 O 0.67649 0.14232 0.50000 1.00000
O10 O 0.32397 0.85955 0.50000 1.00000
O11 O 0.17597 0.35954 0.50000 1.00000
O12 O 0.82350 0.64232 0.50000 1.00000
O13 O 0.87024 0.23672 0.35965 1.00000
O14 O 0.13113 0.76378 0.36041 1.00000
O15 O 0.36881 0.26379 0.63959 1.00000
O16 O 0.62974 0.73669 0.64034 1.00000
O17 O 0.13113 0.76378 0.63959 1.00000
O18 O 0.87024 0.23672 0.64035 1.00000
O19 O 0.62974 0.73669 0.35966 1.00000
O20 O 0.36881 0.26379 0.36041 1.00000
O21 O 0.85755 0.04034 0.35555 1.00000
O22 O 0.14137 0.96013 0.35573 1.00000
O23 O 0.35858 0.46014 0.64427 1.00000
O24 O 0.64243 0.54032 0.64446 1.00000
O25 O 0.14137 0.96013 0.64427 1.00000
O26 O 0.85755 0.04034 0.64445 1.00000
O27 O 0.64243 0.54032 0.35554 1.00000
O28 O 0.35858 0.46014 0.35573 1.00000
O29 O 0.98431 0.13720 0.15490 1.00000
O30 O 0.01826 0.86146 0.15443 1.00000
O31 O 0.48166 0.36147 0.84559 1.00000
O32 O 0.51566 0.63719 0.84509 1.00000
O33 O 0.01826 0.86146 0.84557 1.00000
O34 O 0.98431 0.13720 0.84510 1.00000
O35 O 0.51566 0.63719 0.15491 1.00000
O36 O 0.48166 0.36147 0.15441 1.00000
O37 O 0.70425 0.47332 0.00000 1.00000
O38 O 0.28325 0.52482 1.00000 1.00000
O39 O 0.21658 0.02483 1.00000 1.00000
O40 O 0.79562 0.97328 0.00000 1.00000
O41 O 0.71604 0.27599 1.00000 1.00000
O42 O 0.28133 0.72356 0.00000 1.00000
O43 O 0.21874 0.22349 0.00000 1.00000
O44 O 0.78394 0.77593 1.00000 1.00000
O45 O 0.00782 0.37627 0.13861 1.00000
O46 O 0.99994 0.62130 0.13850 1.00000
O47 O 0.50015 0.12133 0.86149 1.00000
O48 O 0.49236 0.87627 0.86139 1.00000
O49 O 0.99994 0.62130 0.86150 1.00000
O50 O 0.00782 0.37627 0.86139 1.00000
O51 O 0.49236 0.87627 0.13861 1.00000
O52 O 0.50015 0.12133 0.13851 1.00000
