P6H26N7ClO19
高熵材料 HEAMP-ID: mp-706305 · 空间群: P-1 (#2)
基础信息
化学式
P6H26N7ClO19
MP-ID
mp-706305
元素数
5
位点数
118
密度
1.7015
g/cm³
体积
1,267.82
ų
晶胞参数 a
6.7860
Å
晶胞参数 b
10.2368
Å
晶胞参数 c
19.6219
Å
α 角
101.95
°
β 角
90.24
°
γ 角
107.60
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.24 | 9.5738 | 45.9 | (0,0,2) |
| 9.29 | 9.5216 | 42.0 | (0,1,0) |
| 11.59 | 7.6368 | 18.7 | (0,1,-2) |
| 14.17 | 6.2509 | 98.2 | (1,0,-1) |
| 14.41 | 6.1485 | 100.0 | (1,-1,1) |
| 14.48 | 6.1160 | 5.8 | (0,1,2) |
| 14.80 | 5.9854 | 60.5 | (1,0,1) |
| 15.07 | 5.8798 | 62.6 | (1,-1,-1) |
| 18.54 | 4.7869 | 18.6 | (0,0,4) |
| 18.64 | 4.7608 | 24.6 | (0,2,0) |
| 18.84 | 4.7097 | 22.0 | (0,1,-4) |
| 18.92 | 4.6910 | 18.9 | (0,2,-2) |
| 19.44 | 4.5664 | 4.0 | (1,-2,0) |
| 19.64 | 4.5200 | 1.5 | (1,1,-2) |
| 20.14 | 4.4093 | 1.2 | (1,1,1) |
| 20.26 | 4.3830 | 24.9 | (1,0,3) |
| 20.70 | 4.2907 | 20.2 | (1,-2,-1) |
| 21.59 | 4.1160 | 38.6 | (1,1,-3) |
| 22.06 | 4.0289 | 1.6 | (1,-2,3) |
| 22.32 | 3.9833 | 4.8 | (1,0,-4) |
| 22.35 | 3.9786 | 4.7 | (1,1,2) |
| 22.43 | 3.9635 | 5.5 | (1,-1,4) |
| 22.54 | 3.9449 | 5.9 | (0,1,4) |
| 22.60 | 3.9339 | 8.3 | (0,2,2) |
能量属性
形成能/原子
-1.28954
eV/atom
能量/原子
-5.95047
eV/atom
凸包距离
0.1460
eV/atom
未修正能量
-5.7292
eV/atom
体积/原子
10.74
ų
c/a 比
2.8915
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
0.4285
μB
磁有序
FiM
磁性位点数
4
磁化强度/体积
0.000340
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
H · 0.441
元素家族
Alkali-AlkEarth
溶质分数
0.559
间隙分数
0.220
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2805
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.6459
J/mol·K
Ω 参数
2.6124
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.784%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5745
越小混合越稳定
VEC
2.915
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.271
kJ/mol 且负值为放热混合
熵归一化
0.7956
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-706305
参考引用
The crystal structure and related material properties of P6H26N7ClO19 were obtained from the Materials Project database (MP-ID: mp-706305, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# generated using pymatgen
data_P6H26N7ClO19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78596200
_cell_length_b 10.23677430
_cell_length_c 19.62185196
_cell_angle_alpha 101.94524326
_cell_angle_beta 90.24288329
_cell_angle_gamma 107.60480723
_symmetry_Int_Tables_number 1
_chemical_formula_structural P6H26N7ClO19
_chemical_formula_sum 'P12 H52 N14 Cl2 O38'
_cell_volume 1267.81747499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.72096500 0.29177400 0.54344800 1.0
P P1 1 0.27903500 0.70822600 0.45655200 1.0
P P2 1 0.48502000 0.14075600 0.40964700 1.0
P P3 1 0.51498000 0.85924400 0.59035300 1.0
P P4 1 0.49149300 0.14310600 0.64789700 1.0
P P5 1 0.50850700 0.85689400 0.35210300 1.0
P P6 1 0.96816900 0.09854100 0.14901300 1.0
P P7 1 0.03183100 0.90145900 0.85098700 1.0
P P8 1 0.24227500 0.28741000 0.06580000 1.0
P P9 1 0.75772500 0.71259000 0.93420000 1.0
P P10 1 0.00789700 0.17449500 0.92901000 1.0
P P11 1 0.99210300 0.82550500 0.07099000 1.0
H H12 1 0.84466000 0.60001700 0.62106500 1.0
H H13 1 0.15534000 0.39998300 0.37893500 1.0
H H14 1 0.86963300 0.76963100 0.61719600 1.0
H H15 1 0.13036700 0.23036900 0.38280400 1.0
H H16 1 0.94270300 0.73770600 0.69207400 1.0
H H17 1 0.05729700 0.26229400 0.30792600 1.0
H H18 1 0.08290600 0.71682800 0.62191300 1.0
H H19 1 0.91709400 0.28317200 0.37808700 1.0
H H20 1 0.64895800 0.24895100 0.89430100 1.0
H H21 1 0.35104200 0.75104900 0.10569900 1.0
H H22 1 0.57902000 0.24445100 0.80912200 1.0
H H23 1 0.42098000 0.75554900 0.19087800 1.0
H H24 1 0.62606100 0.39529600 0.87384000 1.0
H H25 1 0.37393900 0.60470400 0.12616000 1.0
H H26 1 0.41000400 0.25790100 0.87094100 1.0
H H27 1 0.58999600 0.74209900 0.12905900 1.0
H H28 1 0.07551800 0.19907900 0.77852500 1.0
H H29 1 0.92448200 0.80092100 0.22147500 1.0
H H30 1 0.11028100 0.17315500 0.69029600 1.0
H H31 1 0.88971900 0.82684500 0.30970400 1.0
H H32 1 0.86832500 0.16199500 0.72105100 1.0
H H33 1 0.13167500 0.83800500 0.27894900 1.0
H H34 1 0.97805400 0.03889200 0.72724800 1.0
H H35 1 0.02194600 0.96110800 0.27275200 1.0
H H36 1 0.44136800 0.80103500 0.71906800 1.0
H H37 1 0.55863200 0.19896500 0.28093200 1.0
H H38 1 0.38632000 0.69518000 0.77514600 1.0
H H39 1 0.61368000 0.30482000 0.22485400 1.0
H H40 1 0.62491300 0.81106500 0.77977200 1.0
H H41 1 0.37508700 0.18893500 0.22022800 1.0
H H42 1 0.41811800 0.86710700 0.80641000 1.0
H H43 1 0.58188200 0.13289300 0.19359000 1.0
H H44 1 0.31848600 0.56095800 0.59271400 1.0
H H45 1 0.68151400 0.43904200 0.40728600 1.0
H H46 1 0.23159200 0.44592000 0.64327600 1.0
H H47 1 0.76840800 0.55408000 0.35672400 1.0
H H48 1 0.41296700 0.42444500 0.58620800 1.0
H H49 1 0.58703300 0.57555500 0.41379200 1.0
H H50 1 0.16062300 0.39123900 0.55729600 1.0
H H51 1 0.83937700 0.60876100 0.44270400 1.0
H H52 1 0.31188600 0.61855100 0.93205200 1.0
H H53 1 0.68811400 0.38144900 0.06794800 1.0
H H54 1 0.05176600 0.56445400 0.94401000 1.0
H H55 1 0.94823400 0.43554600 0.05599000 1.0
H H56 1 0.17511200 0.44161500 0.91784000 1.0
H H57 1 0.82488800 0.55838500 0.08216000 1.0
H H58 1 0.13724000 0.53852300 0.86366200 1.0
H H59 1 0.86276000 0.46147700 0.13633800 1.0
H H60 1 0.51485900 0.42728300 0.72641200 1.0
H H61 1 0.48514100 0.57271700 0.27358800 1.0
H H62 1 0.74890500 0.50587200 0.74904600 1.0
H H63 1 0.25109500 0.49412800 0.25095400 1.0
N N64 1 0.93450900 0.70498200 0.63812900 1.0
N N65 1 0.06549100 0.29501800 0.36187100 1.0
N N66 1 0.56665100 0.28631500 0.86156700 1.0
N N67 1 0.43334900 0.71368500 0.13843300 1.0
N N68 1 0.00878200 0.14465100 0.72895800 1.0
N N69 1 0.99121800 0.85534900 0.27104200 1.0
N N70 1 0.46885500 0.79555400 0.77051200 1.0
N N71 1 0.53114500 0.20444600 0.22948800 1.0
N N72 1 0.28104800 0.45495400 0.59406700 1.0
N N73 1 0.71895200 0.54504600 0.40593300 1.0
N N74 1 0.17000000 0.54135000 0.91588000 1.0
N N75 1 0.83000000 0.45865000 0.08412000 1.0
N N76 1 0.50000000 0.00000000 0.00000000 1.0
N N77 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl78 1 0.07996700 0.49662500 0.74532400 1.0
Cl Cl79 1 0.92003300 0.50337500 0.25467600 1.0
O O80 1 0.48429000 0.80533800 0.50677100 1.0
O O81 1 0.51571000 0.19466200 0.49322900 1.0
O O82 1 0.69300300 0.21611700 0.60874400 1.0
O O83 1 0.30699700 0.78388300 0.39125600 1.0
O O84 1 0.69622200 0.43600500 0.56533400 1.0
O O85 1 0.30377800 0.56399500 0.43466600 1.0
O O86 1 0.91678700 0.27878500 0.51123800 1.0
O O87 1 0.08321300 0.72121500 0.48876200 1.0
O O88 1 0.41247000 0.98536200 0.59984100 1.0
O O89 1 0.58753000 0.01463800 0.40015900 1.0
O O90 1 0.37677500 0.74799300 0.62491000 1.0
O O91 1 0.62322500 0.25200700 0.37509000 1.0
O O92 1 0.74222700 0.90865200 0.61119300 1.0
O O93 1 0.25777300 0.09134800 0.38880700 1.0
O O94 1 0.57281100 0.14087500 0.71910500 1.0
O O95 1 0.42718900 0.85912500 0.28089500 1.0
O O96 1 0.32409300 0.20876800 0.64128500 1.0
O O97 1 0.67590700 0.79123200 0.35871500 1.0
O O98 1 0.92167700 0.00810800 0.89686100 1.0
O O99 1 0.07832300 0.99189200 0.10313900 1.0
O O100 1 0.93525000 0.86609000 0.77721200 1.0
O O101 1 0.06475000 0.13391000 0.22278800 1.0
O O102 1 0.26300300 0.95543500 0.86220700 1.0
O O103 1 0.73699700 0.04456500 0.13779300 1.0
O O104 1 0.76178300 0.56977000 0.94138400 1.0
O O105 1 0.23821700 0.43023000 0.05861600 1.0
O O106 1 0.56330900 0.73307700 0.90893600 1.0
O O107 1 0.43669100 0.26692300 0.09106400 1.0
O O108 1 0.16467400 0.17571100 0.99152000 1.0
O O109 1 0.83532600 0.82428900 0.00848000 1.0
O O110 1 0.13620200 0.24887700 0.87677000 1.0
O O111 1 0.86379800 0.75112300 0.12323000 1.0
O O112 1 0.82997800 0.22317700 0.95494100 1.0
O O113 1 0.17002200 0.77682300 0.04505900 1.0
O O114 1 0.94838500 0.76734700 0.88614700 1.0
O O115 1 0.05161500 0.23265300 0.11385300 1.0
O O116 1 0.60929200 0.51667800 0.75201000 1.0
O O117 1 0.39070800 0.48332200 0.24799000 1.0
