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MnP3H10C3NO9

Alexandria ALEX

Alex-ID: agm005262918 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
MnP3H10C3NO9
Alex-ID
agm005262918
元素数
6
位点数
108
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,074.33
ų
晶胞参数 a
8.5222
Å
晶胞参数 b
9.3759
Å
晶胞参数 c
15.2999
Å
α 角
61.50
°
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
MnP3H10C3NO9
Mn
4.00 · 3.7%
P
12.00 · 11.1%
H
40.00 · 37.0%
C
12.00 · 11.1%
N
4.00 · 3.7%
O
36.00 · 33.3%

能量与稳定性

凸包上方能量
0.1105
eV/atom
形成能
-1.3883
eV/atom
校正后总能量
-702.1127
eV
原始总能量
-670.1068
eV

电子结构

间接带隙
4.6918
eV
直接带隙
4.7058
eV
费米能级态密度
0.0000
总磁矩
20.0000
μB

其他信息

原型 ID

ABC3D3E9F10_0_spg14

分解产物

PH4NO3 Mn(PO3)2 H4C C

计算时间

2023-05-20 12:05:54.307051

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: agm005262918).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005262918
data_agm005262918
_cell_length_a     8.52216
_cell_length_b     9.37586
_cell_length_c     15.29987
_cell_angle_alpha  61.49718
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1074.32535
_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 0.46415 0.53597 0.74480 1.00000
  Mn2 Mn 0.03585 0.53597 0.24480 1.00000
  Mn3 Mn 0.53585 0.46403 0.25520 1.00000
  Mn4 Mn 0.96415 0.46403 0.75520 1.00000
  P1 P 0.69639 0.42474 0.94486 1.00000
  P2 P 0.80361 0.42474 0.44486 1.00000
  P3 P 0.30361 0.57526 0.05514 1.00000
  P4 P 0.19639 0.57526 0.55514 1.00000
  P5 P 0.82155 0.20536 0.25483 1.00000
  P6 P 0.67845 0.20536 0.75483 1.00000
  P7 P 0.17845 0.79464 0.74517 1.00000
  P8 P 0.32155 0.79464 0.24517 1.00000
  P9 P 0.79394 0.83616 0.08496 1.00000
  P10 P 0.70606 0.83616 0.58496 1.00000
  P11 P 0.20606 0.16384 0.91504 1.00000
  P12 P 0.29394 0.16384 0.41504 1.00000
  H1 H 0.63304 0.53561 0.03802 1.00000
  H2 H 0.86696 0.53561 0.53802 1.00000
  H3 H 0.36696 0.46439 0.96198 1.00000
  H4 H 0.13304 0.46439 0.46198 1.00000
  H5 H 0.60988 0.19759 0.10186 1.00000
  H6 H 0.89012 0.19759 0.60186 1.00000
  H7 H 0.39012 0.80241 0.89814 1.00000
  H8 H 0.10988 0.80241 0.39814 1.00000
  H9 H 0.74362 0.97712 0.39147 1.00000
  H10 H 0.75638 0.97712 0.89147 1.00000
  H11 H 0.25638 0.02288 0.60853 1.00000
  H12 H 0.24362 0.02288 0.10853 1.00000
  H13 H 0.54205 0.80470 0.12284 1.00000
  H14 H 0.95795 0.80470 0.62284 1.00000
  H15 H 0.45795 0.19530 0.87716 1.00000
  H16 H 0.04205 0.19530 0.37716 1.00000
  H17 H 0.63993 0.13938 0.00885 1.00000
  H18 H 0.86007 0.13938 0.50885 1.00000
  H19 H 0.36007 0.86062 0.99115 1.00000
  H20 H 0.13993 0.86062 0.49115 1.00000
  H21 H 0.92940 0.15719 0.03229 1.00000
  H22 H 0.57060 0.15719 0.53229 1.00000
  H23 H 0.07060 0.84281 0.96771 1.00000
  H24 H 0.42940 0.84281 0.46771 1.00000
  H25 H 0.93407 0.34419 0.09268 1.00000
  H26 H 0.56593 0.34419 0.59268 1.00000
  H27 H 0.06593 0.65581 0.90732 1.00000
  H28 H 0.43407 0.65581 0.40732 1.00000
  H29 H 0.03426 0.16082 0.16761 1.00000
  H30 H 0.46574 0.16082 0.66761 1.00000
  H31 H 0.96574 0.83918 0.83239 1.00000
  H32 H 0.53426 0.83918 0.33239 1.00000
  H33 H 0.75637 0.92274 0.20956 1.00000
  H34 H 0.74363 0.92274 0.70956 1.00000
  H35 H 0.24363 0.07726 0.79044 1.00000
  H36 H 0.25637 0.07726 0.29044 1.00000
  H37 H 0.95727 0.91646 0.18245 1.00000
  H38 H 0.54273 0.91646 0.68245 1.00000
  H39 H 0.04273 0.08354 0.81755 1.00000
  H40 H 0.45727 0.08354 0.31755 1.00000
  C1 C 0.68922 0.21059 0.04188 1.00000
  C2 C 0.81078 0.21059 0.54188 1.00000
  C3 C 0.31078 0.78941 0.95812 1.00000
  C4 C 0.18922 0.78941 0.45812 1.00000
  C5 C 0.91731 0.21471 0.14453 1.00000
  C6 C 0.58269 0.21471 0.64453 1.00000
  C7 C 0.08269 0.78529 0.85547 1.00000
  C8 C 0.41731 0.78529 0.35547 1.00000
  C9 C 0.84070 0.95518 0.14888 1.00000
  C10 C 0.65930 0.95518 0.64888 1.00000
  C11 C 0.15930 0.04482 0.85112 1.00000
  C12 C 0.34070 0.04482 0.35112 1.00000
  N1 N 0.84509 0.13750 0.08738 1.00000
  N2 N 0.65491 0.13750 0.58738 1.00000
  N3 N 0.15491 0.86250 0.91262 1.00000
  N4 N 0.34509 0.86250 0.41262 1.00000
  O1 O 0.53294 0.46234 0.89843 1.00000
  O2 O 0.96706 0.46234 0.39843 1.00000
  O3 O 0.46706 0.53766 0.10157 1.00000
  O4 O 0.03294 0.53766 0.60157 1.00000
  O5 O 0.72694 0.52942 0.99990 1.00000
  O6 O 0.77306 0.52942 0.49990 1.00000
  O7 O 0.27306 0.47058 0.00010 1.00000
  O8 O 0.22694 0.47058 0.50010 1.00000
  O9 O 0.83642 0.44436 0.87971 1.00000
  O10 O 0.66358 0.44436 0.37971 1.00000
  O11 O 0.16358 0.55564 0.12029 1.00000
  O12 O 0.33642 0.55564 0.62029 1.00000
  O13 O 0.94564 0.29153 0.28540 1.00000
  O14 O 0.55436 0.29153 0.78540 1.00000
  O15 O 0.05436 0.70847 0.71460 1.00000
  O16 O 0.44564 0.70847 0.21460 1.00000
  O17 O 0.81637 0.01721 0.33055 1.00000
  O18 O 0.68363 0.01721 0.83055 1.00000
  O19 O 0.18363 0.98279 0.66945 1.00000
  O20 O 0.31637 0.98279 0.16945 1.00000
  O21 O 0.65931 0.27939 0.23612 1.00000
  O22 O 0.84069 0.27939 0.73612 1.00000
  O23 O 0.34069 0.72061 0.76388 1.00000
  O24 O 0.15931 0.72061 0.26388 1.00000
  O25 O 0.61306 0.86121 0.06154 1.00000
  O26 O 0.88694 0.86121 0.56154 1.00000
  O27 O 0.38694 0.13879 0.93846 1.00000
  O28 O 0.11306 0.13879 0.43846 1.00000
  O29 O 0.83178 0.66367 0.16410 1.00000
  O30 O 0.66822 0.66367 0.66410 1.00000
  O31 O 0.16822 0.33633 0.83590 1.00000
  O32 O 0.33178 0.33633 0.33590 1.00000
  O33 O 0.87387 0.90434 0.98407 1.00000
  O34 O 0.62613 0.90434 0.48407 1.00000
  O35 O 0.12613 0.09566 0.01593 1.00000
  O36 O 0.37387 0.09566 0.51593 1.00000
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