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MnH18Rh(NCl)6

Alexandria ALEX

Alex-ID: agm006330366 · 空间群: Pa-3 (#205)

Alexandria Database API

基础信息

化学式
MnH18Rh(NCl)6
Alex-ID
agm006330366
元素数
5
位点数
128
空间群
Pa-3 (#205)
晶系
cubic
体积
1,523.63
ų
晶胞参数 a
11.5069
Å
晶胞参数 b
11.5069
Å
晶胞参数 c
11.5069
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
MnH18Rh(NCl)6
Mn
4.00 · 3.1%
H
72.00 · 56.3%
Rh
4.00 · 3.1%
N
24.00 · 18.8%
Cl
24.00 · 18.8%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
-0.8523
eV/atom
校正后总能量
-629.3955
eV
原始总能量
-629.3955
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
25.7550
总磁矩
16.0000
μB

其他信息

原型 ID

ABC6D6E18_0_spg205

分解产物

H4NCl MnH4NCl3 Mn(NCl)2 MnN Rh

计算时间

2024-08-26 09:41:11.529879

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: agm006330366).

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 agm006330366
data_agm006330366
_cell_length_a     11.50693
_cell_length_b     11.50693
_cell_length_c     11.50693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1523.62664
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.10653 0.63615 0.15201 1.00000
  H2 H 0.60653 0.86385 0.84799 1.00000
  H3 H 0.89347 0.13615 0.34799 1.00000
  H4 H 0.86385 0.84799 0.60653 1.00000
  H5 H 0.34799 0.89347 0.13615 1.00000
  H6 H 0.84799 0.60653 0.86385 1.00000
  H7 H 0.63615 0.15201 0.10653 1.00000
  H8 H 0.15201 0.10653 0.63615 1.00000
  H9 H 0.13615 0.34799 0.89347 1.00000
  H10 H 0.36385 0.65201 0.39347 1.00000
  H11 H 0.65201 0.39347 0.36385 1.00000
  H12 H 0.39347 0.36385 0.65201 1.00000
  H13 H 0.89347 0.36385 0.84799 1.00000
  H14 H 0.39347 0.13615 0.15201 1.00000
  H15 H 0.10653 0.86385 0.65201 1.00000
  H16 H 0.13615 0.15201 0.39347 1.00000
  H17 H 0.65201 0.10653 0.86385 1.00000
  H18 H 0.15201 0.39347 0.13615 1.00000
  H19 H 0.36385 0.84799 0.89347 1.00000
  H20 H 0.84799 0.89347 0.36385 1.00000
  H21 H 0.86385 0.65201 0.10653 1.00000
  H22 H 0.63615 0.34799 0.60653 1.00000
  H23 H 0.34799 0.60653 0.63615 1.00000
  H24 H 0.60653 0.63615 0.34799 1.00000
  H25 H 0.19023 0.62963 0.03421 1.00000
  H26 H 0.69023 0.87037 0.96579 1.00000
  H27 H 0.80977 0.12963 0.46579 1.00000
  H28 H 0.87037 0.96579 0.69023 1.00000
  H29 H 0.46579 0.80977 0.12963 1.00000
  H30 H 0.96579 0.69023 0.87037 1.00000
  H31 H 0.62963 0.03421 0.19023 1.00000
  H32 H 0.21661 0.46264 0.92299 1.00000
  H33 H 0.03421 0.19023 0.62963 1.00000
  H34 H 0.37037 0.53421 0.30977 1.00000
  H35 H 0.53421 0.30977 0.37037 1.00000
  H36 H 0.30977 0.37037 0.53421 1.00000
  H37 H 0.80977 0.37037 0.96579 1.00000
  H38 H 0.30977 0.12963 0.03421 1.00000
  H39 H 0.19023 0.87037 0.53421 1.00000
  H40 H 0.12963 0.03421 0.30977 1.00000
  H41 H 0.53421 0.19023 0.87037 1.00000
  H42 H 0.03421 0.30977 0.12963 1.00000
  H43 H 0.37037 0.96579 0.80977 1.00000
  H44 H 0.96579 0.80977 0.37037 1.00000
  H45 H 0.87037 0.53421 0.19023 1.00000
  H46 H 0.62963 0.46579 0.69023 1.00000
  H47 H 0.46579 0.69023 0.62963 1.00000
  H48 H 0.69023 0.62963 0.46579 1.00000
  H49 H 0.07701 0.71661 0.03736 1.00000
  H50 H 0.57701 0.78339 0.96264 1.00000
  H51 H 0.92299 0.21661 0.46264 1.00000
  H52 H 0.78339 0.96264 0.57701 1.00000
  H53 H 0.46264 0.92299 0.21661 1.00000
  H54 H 0.96264 0.57701 0.78339 1.00000
  H55 H 0.71661 0.03736 0.07701 1.00000
  H56 H 0.03736 0.07701 0.71661 1.00000
  H57 H 0.57701 0.71661 0.46264 1.00000
  H58 H 0.46264 0.57701 0.71661 1.00000
  H59 H 0.71661 0.46264 0.57701 1.00000
  H60 H 0.78339 0.53736 0.07701 1.00000
  H61 H 0.96264 0.92299 0.28339 1.00000
  H62 H 0.28339 0.96264 0.92299 1.00000
  H63 H 0.03736 0.42299 0.21661 1.00000
  H64 H 0.53736 0.07701 0.78339 1.00000
  H65 H 0.21661 0.03736 0.42299 1.00000
  H66 H 0.07701 0.78339 0.53736 1.00000
  H67 H 0.42299 0.21661 0.03736 1.00000
  H68 H 0.92299 0.28339 0.96264 1.00000
  H69 H 0.42299 0.28339 0.53736 1.00000
  H70 H 0.53736 0.42299 0.28339 1.00000
  H71 H 0.28339 0.53736 0.42299 1.00000
  H72 H 0.12963 0.46579 0.80977 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.50000 0.00000 0.00000 1.00000
  N1 N 0.10529 0.63562 0.06243 1.00000
  N2 N 0.60529 0.86438 0.93757 1.00000
  N3 N 0.89471 0.13562 0.43757 1.00000
  N4 N 0.86438 0.93757 0.60529 1.00000
  N5 N 0.43757 0.89471 0.13562 1.00000
  N6 N 0.93757 0.60529 0.86438 1.00000
  N7 N 0.63562 0.06243 0.10529 1.00000
  N8 N 0.06243 0.10529 0.63562 1.00000
  N9 N 0.13562 0.43757 0.89471 1.00000
  N10 N 0.36438 0.56243 0.39471 1.00000
  N11 N 0.56243 0.39471 0.36438 1.00000
  N12 N 0.39471 0.36438 0.56243 1.00000
  N13 N 0.89471 0.36438 0.93757 1.00000
  N14 N 0.39471 0.13562 0.06243 1.00000
  N15 N 0.10529 0.86438 0.56243 1.00000
  N16 N 0.13562 0.06243 0.39471 1.00000
  N17 N 0.56243 0.10529 0.86438 1.00000
  N18 N 0.06243 0.39471 0.13562 1.00000
  N19 N 0.36438 0.93757 0.89471 1.00000
  N20 N 0.93757 0.89471 0.36438 1.00000
  N21 N 0.86438 0.56243 0.10529 1.00000
  N22 N 0.63562 0.43757 0.60529 1.00000
  N23 N 0.43757 0.60529 0.63562 1.00000
  N24 N 0.60529 0.63562 0.43757 1.00000
  Cl1 Cl 0.43003 0.13375 0.35523 1.00000
  Cl2 Cl 0.93003 0.36625 0.64477 1.00000
  Cl3 Cl 0.56997 0.63375 0.14477 1.00000
  Cl4 Cl 0.36625 0.64477 0.93003 1.00000
  Cl5 Cl 0.93003 0.13375 0.14477 1.00000
  Cl6 Cl 0.64477 0.93003 0.36625 1.00000
  Cl7 Cl 0.13375 0.35523 0.43003 1.00000
  Cl8 Cl 0.35523 0.43003 0.13375 1.00000
  Cl9 Cl 0.63375 0.14477 0.56997 1.00000
  Cl10 Cl 0.86625 0.85523 0.06997 1.00000
  Cl11 Cl 0.85523 0.06997 0.86625 1.00000
  Cl12 Cl 0.06997 0.86625 0.85523 1.00000
  Cl13 Cl 0.56997 0.86625 0.64477 1.00000
  Cl14 Cl 0.06997 0.63375 0.35523 1.00000
  Cl15 Cl 0.43003 0.36625 0.85523 1.00000
  Cl16 Cl 0.63375 0.35523 0.06997 1.00000
  Cl17 Cl 0.85523 0.43003 0.36625 1.00000
  Cl18 Cl 0.35523 0.06997 0.63375 1.00000
  Cl19 Cl 0.86625 0.64477 0.56997 1.00000
  Cl20 Cl 0.64477 0.56997 0.86625 1.00000
  Cl21 Cl 0.36625 0.85523 0.43003 1.00000
  Cl22 Cl 0.13375 0.14477 0.93003 1.00000
  Cl23 Cl 0.14477 0.93003 0.13375 1.00000
  Cl24 Cl 0.14477 0.56997 0.63375 1.00000
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