H24Pt(N4Cl)2

Alexandria ALEX

Alex-ID: agm005282271 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

H24Pt(N4Cl)2

Alex-ID

agm005282271

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

703.63

Å³

晶胞参数 a

7.8151

晶胞参数 b

10.3589

晶胞参数 c

10.5493

α 角

90.00

β 角

124.52

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

H24Pt(N4Cl)2

48.00 · 68.6%

2.00 · 2.9%

16.00 · 22.9%

4.00 · 5.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6497

eV/atom

校正后总能量

-345.4204

原始总能量

-345.4203

电子结构

间接带隙

3.8005

直接带隙

3.8005

费米能级态密度

0.0000

总磁矩

0.2365

μB

其他信息

原型 ID

AB2C8D24_7_spg14

分解产物

H24Pt(N4Cl)2

计算时间

2024-10-04 21:36:57

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: agm005282271).

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 agm005282271
data_agm005282271
_cell_length_a     7.81512
_cell_length_b     10.35891
_cell_length_c     10.54935
_cell_angle_alpha  90.00000
_cell_angle_beta   124.52396
_cell_angle_gamma  90.00000
_cell_volume       703.62990
_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
  H1 H 0.33923 0.14827 0.11036 1.00000
  H2 H 0.33923 0.35173 0.61036 1.00000
  H3 H 0.66077 0.85173 0.88964 1.00000
  H4 H 0.66077 0.64827 0.38964 1.00000
  H5 H 0.34923 0.23059 0.98001 1.00000
  H6 H 0.34923 0.26941 0.48001 1.00000
  H7 H 0.65077 0.76941 0.01999 1.00000
  H8 H 0.65077 0.73059 0.51999 1.00000
  H9 H 0.19463 0.11975 0.75682 1.00000
  H10 H 0.19463 0.38025 0.25682 1.00000
  H11 H 0.80537 0.88025 0.24318 1.00000
  H12 H 0.80537 0.61975 0.74318 1.00000
  H13 H 0.12881 0.81625 0.07383 1.00000
  H14 H 0.12881 0.68375 0.57383 1.00000
  H15 H 0.87119 0.18375 0.92617 1.00000
  H16 H 0.87119 0.31625 0.42617 1.00000
  H17 H 0.11517 0.97299 0.76832 1.00000
  H18 H 0.11517 0.52701 0.26832 1.00000
  H19 H 0.88483 0.02701 0.23168 1.00000
  H20 H 0.88483 0.47299 0.73168 1.00000
  H21 H 0.56275 0.21660 0.15919 1.00000
  H22 H 0.56275 0.28340 0.65919 1.00000
  H23 H 0.43725 0.78340 0.84081 1.00000
  H24 H 0.43725 0.71660 0.34081 1.00000
  H25 H 0.53216 0.08394 0.39482 1.00000
  H26 H 0.53216 0.41606 0.89482 1.00000
  H27 H 0.46784 0.91606 0.60518 1.00000
  H28 H 0.46784 0.58394 0.10518 1.00000
  H29 H 0.19917 0.91133 0.21807 1.00000
  H30 H 0.19917 0.58867 0.71807 1.00000
  H31 H 0.80083 0.08867 0.78193 1.00000
  H32 H 0.80083 0.41133 0.28193 1.00000
  H33 H 0.07943 0.77495 0.20009 1.00000
  H34 H 0.07943 0.72505 0.70009 1.00000
  H35 H 0.92057 0.22505 0.79991 1.00000
  H36 H 0.92057 0.27495 0.29991 1.00000
  H37 H 0.25966 0.99153 0.69580 1.00000
  H38 H 0.25966 0.50847 0.19580 1.00000
  H39 H 0.74034 0.00847 0.30420 1.00000
  H40 H 0.74034 0.49153 0.80420 1.00000
  H41 H 0.72133 0.99328 0.53174 1.00000
  H42 H 0.72133 0.50672 0.03174 1.00000
  H43 H 0.27867 0.00672 0.46826 1.00000
  H44 H 0.27867 0.49328 0.96826 1.00000
  H45 H 0.76798 0.14203 0.50508 1.00000
  H46 H 0.76798 0.35797 0.00508 1.00000
  H47 H 0.23202 0.85797 0.49492 1.00000
  H48 H 0.23202 0.64203 0.99492 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  N1 N 0.23679 0.02379 0.77978 1.00000
  N2 N 0.23679 0.47621 0.27978 1.00000
  N3 N 0.76321 0.97621 0.22022 1.00000
  N4 N 0.76321 0.52379 0.72022 1.00000
  N5 N 0.43100 0.16714 0.07093 1.00000
  N6 N 0.43100 0.33286 0.57093 1.00000
  N7 N 0.56900 0.83286 0.92907 1.00000
  N8 N 0.56900 0.66714 0.42907 1.00000
  N9 N 0.68608 0.06052 0.44882 1.00000
  N10 N 0.68608 0.43948 0.94882 1.00000
  N11 N 0.31392 0.93948 0.55118 1.00000
  N12 N 0.31392 0.56052 0.05118 1.00000
  N13 N 0.19037 0.81577 0.18933 1.00000
  N14 N 0.19037 0.68423 0.68933 1.00000
  N15 N 0.80963 0.18423 0.81067 1.00000
  N16 N 0.80963 0.31577 0.31067 1.00000
  Cl1 Cl 0.15115 0.15508 0.24112 1.00000
  Cl2 Cl 0.15115 0.34492 0.74112 1.00000
  Cl3 Cl 0.84885 0.84492 0.75888 1.00000
  Cl4 Cl 0.84885 0.65508 0.25888 1.00000

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