MgB2H42C26(N7O3)2

Alexandria ALEX

Alex-ID: agm005227128 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgB2H42C26(N7O3)2

Alex-ID

agm005227128

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,124.43

Å³

晶胞参数 a

8.9609

晶胞参数 b

11.4382

晶胞参数 c

12.5051

α 角

65.25

β 角

77.58

γ 角

77.28

组成

元素组成（原子分数）

组成信息

化学式

MgB2H42C26(N7O3)2

1.00 · 1.1%

2.00 · 2.2%

42.00 · 46.2%

26.00 · 28.6%

14.00 · 15.4%

6.00 · 6.6%

能量与稳定性

凸包上方能量

0.2276

eV/atom

形成能

-0.4045

eV/atom

校正后总能量

-568.7336

原始总能量

-564.5199

电子结构

间接带隙

4.5768

直接带隙

4.5946

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6D14E26F42_0_spg2

分解产物

MgB6H12(N2O5)2 Mg2B2O5 H6C(NO)2 H3N C

计算时间

2024-10-19 06:55:42

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: agm005227128).

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 agm005227128
data_agm005227128
_cell_length_a     8.96091
_cell_length_b     11.43821
_cell_length_c     12.50507
_cell_angle_alpha  65.24820
_cell_angle_beta   77.58479
_cell_angle_gamma  77.27520
_cell_volume       1124.43116
_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
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  B1 B 0.76692 0.86089 0.84060 1.00000
  B2 B 0.23308 0.13911 0.15940 1.00000
  H1 H 0.24803 0.68041 0.48580 1.00000
  H2 H 0.75197 0.31959 0.51420 1.00000
  H3 H 0.43319 0.75240 0.51070 1.00000
  H4 H 0.56681 0.24760 0.48930 1.00000
  H5 H 0.45038 0.70382 0.66476 1.00000
  H6 H 0.54962 0.29618 0.33524 1.00000
  H7 H 0.59018 0.63320 0.57498 1.00000
  H8 H 0.40982 0.36680 0.42502 1.00000
  H9 H 0.32168 0.38547 0.74502 1.00000
  H10 H 0.67832 0.61453 0.25498 1.00000
  H11 H 0.52318 0.40005 0.71054 1.00000
  H12 H 0.47682 0.59995 0.28946 1.00000
  H13 H 0.39881 0.47453 0.80405 1.00000
  H14 H 0.60119 0.52547 0.19595 1.00000
  H15 H 0.90054 0.54381 0.74715 1.00000
  H16 H 0.09946 0.45619 0.25285 1.00000
  H17 H 0.85546 0.50697 0.93342 1.00000
  H18 H 0.14454 0.49303 0.06658 1.00000
  H19 H 0.69665 0.41960 0.01467 1.00000
  H20 H 0.30335 0.58040 0.98533 1.00000
  H21 H 0.89011 0.33869 0.02912 1.00000
  H22 H 0.10989 0.66131 0.97088 1.00000
  H23 H 0.76273 0.24304 0.81339 1.00000
  H24 H 0.23727 0.75696 0.18661 1.00000
  H25 H 0.85338 0.17294 0.94534 1.00000
  H26 H 0.14662 0.82706 0.05466 1.00000
  H27 H 0.65537 0.24615 0.95156 1.00000
  H28 H 0.34463 0.75385 0.04844 1.00000
  H29 H 0.14418 0.23804 0.69267 1.00000
  H30 H 0.85582 0.76196 0.30733 1.00000
  H31 H 0.25570 0.04796 0.79317 1.00000
  H32 H 0.74430 0.95204 0.20683 1.00000
  H33 H 0.22706 0.91619 0.76081 1.00000
  H34 H 0.77294 0.08381 0.23919 1.00000
  H35 H 0.40267 0.98396 0.70227 1.00000
  H36 H 0.59733 0.01604 0.29773 1.00000
  H37 H 0.15064 0.13448 0.45588 1.00000
  H38 H 0.84936 0.86552 0.54412 1.00000
  H39 H 0.34089 0.04816 0.48126 1.00000
  H40 H 0.65911 0.95184 0.51874 1.00000
  H41 H 0.17697 0.96643 0.55604 1.00000
  H42 H 0.82303 0.03357 0.44396 1.00000
  C1 C 0.78867 0.85228 0.96661 1.00000
  C2 C 0.21133 0.14772 0.03339 1.00000
  C3 C 0.63956 0.77574 0.85600 1.00000
  C4 C 0.36044 0.22426 0.14400 1.00000
  C5 C 0.71559 0.00744 0.75630 1.00000
  C6 C 0.28441 0.99256 0.24370 1.00000
  C7 C 0.92618 0.80559 0.78118 1.00000
  C8 C 0.07382 0.19441 0.21882 1.00000
  C9 C 0.26081 0.58548 0.56131 1.00000
  C10 C 0.73919 0.41452 0.43869 1.00000
  C11 C 0.46714 0.67071 0.59149 1.00000
  C12 C 0.53286 0.32924 0.40851 1.00000
  C13 C 0.40602 0.44988 0.72679 1.00000
  C14 C 0.59398 0.55012 0.27321 1.00000
  C15 C 0.86353 0.45387 0.75602 1.00000
  C16 C 0.13647 0.54613 0.24398 1.00000
  C17 C 0.81434 0.41285 0.96686 1.00000
  C18 C 0.18566 0.58715 0.03314 1.00000
  C19 C 0.76864 0.25234 0.89593 1.00000
  C20 C 0.23136 0.74766 0.10407 1.00000
  C21 C 0.14531 0.22051 0.61216 1.00000
  C22 C 0.85469 0.77949 0.38784 1.00000
  C23 C 0.27719 0.00680 0.72532 1.00000
  C24 C 0.72281 0.99320 0.27468 1.00000
  C25 C 0.21983 0.06009 0.52244 1.00000
  C26 C 0.78017 0.93991 0.47756 1.00000
  N1 N 0.80742 0.84432 0.05905 1.00000
  N2 N 0.19258 0.15568 0.94095 1.00000
  N3 N 0.54715 0.71297 0.86567 1.00000
  N4 N 0.45285 0.28703 0.13433 1.00000
  N5 N 0.67735 0.11426 0.69279 1.00000
  N6 N 0.32265 0.88574 0.30721 1.00000
  N7 N 0.04303 0.76410 0.73820 1.00000
  N8 N 0.95697 0.23590 0.26180 1.00000
  N9 N 0.37385 0.56856 0.62321 1.00000
  N10 N 0.62615 0.43144 0.37679 1.00000
  N11 N 0.81550 0.37743 0.86757 1.00000
  N12 N 0.18450 0.62257 0.13243 1.00000
  N13 N 0.20892 0.10032 0.62028 1.00000
  N14 N 0.79108 0.89968 0.37972 1.00000
  O1 O 0.17609 0.50131 0.58469 1.00000
  O2 O 0.82391 0.49869 0.41531 1.00000
  O3 O 0.86757 0.42838 0.66688 1.00000
  O4 O 0.13243 0.57162 0.33312 1.00000
  O5 O 0.09125 0.30752 0.52207 1.00000
  O6 O 0.90875 0.69248 0.47793 1.00000

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