基础信息
化学式
Ba(H9O5)2
MP-ID
mp-707786
元素数
3
位点数
116
密度
1.5812
g/cm³
体积
1,325.19
ų
晶胞参数 a
10.9088
Å
晶胞参数 b
9.2481
Å
晶胞参数 c
15.0170
Å
α 角
61.01
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 10.54 | 8.3921 | 1.2 | (1,0,1) |
| 10.94 | 8.0895 | 2.2 | (0,1,0) |
| 12.59 | 7.0325 | 3.3 | (0,1,2) |
| 13.48 | 6.5678 | 41.0 | (0,0,2) |
| 13.63 | 6.4978 | 100.0 | (1,1,0) |
| 14.99 | 5.9107 | 51.7 | (1,1,2) |
| 15.75 | 5.6267 | 37.2 | (1,0,2) |
| 16.25 | 5.4544 | 28.4 | (2,0,0) |
| 17.42 | 5.0897 | 2.3 | (1,1,-1) |
| 17.61 | 5.0374 | 2.0 | (2,0,1) |
| 18.94 | 4.6846 | 2.0 | (2,1,1) |
| 19.41 | 4.5729 | 9.9 | (0,2,2) |
| 19.55 | 4.5417 | 6.4 | (1,1,3) |
| 19.63 | 4.5224 | 1.4 | (2,1,0) |
| 21.17 | 4.1961 | 10.7 | (2,0,2) |
| 21.23 | 4.1856 | 4.4 | (1,2,1) |
| 21.98 | 4.0447 | 4.8 | (0,2,0) |
| 22.69 | 3.9190 | 28.8 | (1,1,-2) |
| 23.80 | 3.7392 | 7.6 | (0,1,4) |
| 25.18 | 3.5371 | 11.6 | (1,1,4) |
| 25.33 | 3.5162 | 9.7 | (0,2,4) |
| 25.42 | 3.5043 | 34.4 | (2,2,2) |
| 25.55 | 3.4860 | 8.9 | (2,2,1) |
| 26.10 | 3.4145 | 7.6 | (2,0,3) |
能量属性
形成能/原子
-0.80817
eV/atom
能量/原子
-4.68788
eV/atom
凸包距离
0.6112
eV/atom
未修正能量
-4.4510
eV/atom
体积/原子
11.42
ų
c/a 比
1.3766
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
0.0106
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.000010
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 · 0.621
元素家族
N/A
溶质分数
0.379
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.359
家族
H-rich Multi-Component
基质元素
H · 0.621
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-707786
参考引用
The crystal structure and related material properties of Ba(H9O5)2 were obtained from the Materials Project database (MP-ID: mp-707786, 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_Ba(H9O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.90879100
_cell_length_b 9.24812400
_cell_length_c 15.01700393
_cell_angle_alpha 61.01098369
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(H9O5)2
_chemical_formula_sum 'Ba4 H72 O40'
_cell_volume 1325.19246289
_cell_formula_units_Z 4
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
Ba Ba0 1 0.72252700 0.75181900 0.72291500 1.0
Ba Ba1 1 0.77747300 0.75181900 0.22291500 1.0
Ba Ba2 1 0.27747300 0.24818100 0.27708500 1.0
Ba Ba3 1 0.22252700 0.24818100 0.77708500 1.0
H H4 1 0.03058800 0.54069400 0.07908500 1.0
H H5 1 0.46941200 0.54069400 0.57908500 1.0
H H6 1 0.96941200 0.45930600 0.92091500 1.0
H H7 1 0.53058800 0.45930600 0.42091500 1.0
H H8 1 0.13956400 0.67439700 0.91877200 1.0
H H9 1 0.36043600 0.67439700 0.41877200 1.0
H H10 1 0.86043600 0.32560300 0.08122800 1.0
H H11 1 0.63956400 0.32560300 0.58122800 1.0
H H12 1 0.62720300 0.27826000 0.93290400 1.0
H H13 1 0.87279700 0.27826000 0.43290400 1.0
H H14 1 0.37279700 0.72174000 0.06709600 1.0
H H15 1 0.12720300 0.72174000 0.56709600 1.0
H H16 1 0.51311900 0.28490400 0.09065200 1.0
H H17 1 0.98688100 0.28490400 0.59065200 1.0
H H18 1 0.48688100 0.71509600 0.90934800 1.0
H H19 1 0.01311900 0.71509600 0.40934800 1.0
H H20 1 0.91530200 0.29038300 0.94780100 1.0
H H21 1 0.58469800 0.29038300 0.44780100 1.0
H H22 1 0.08469800 0.70961700 0.05219900 1.0
H H23 1 0.41530200 0.70961700 0.55219900 1.0
H H24 1 0.52467800 0.79233000 0.88200600 1.0
H H25 1 0.97532200 0.79233000 0.38200600 1.0
H H26 1 0.47532200 0.20767000 0.11799400 1.0
H H27 1 0.02467800 0.20767000 0.61799400 1.0
H H28 1 0.42944200 0.96092700 0.89689600 1.0
H H29 1 0.07055800 0.96092700 0.39689600 1.0
H H30 1 0.57055800 0.03907300 0.10310400 1.0
H H31 1 0.92944200 0.03907300 0.60310400 1.0
H H32 1 0.26822800 0.67649800 0.87049800 1.0
H H33 1 0.23177200 0.67649800 0.37049800 1.0
H H34 1 0.73177200 0.32350200 0.12950200 1.0
H H35 1 0.76822800 0.32350200 0.62950200 1.0
H H36 1 0.63143000 0.00860500 0.87070800 1.0
H H37 1 0.86857000 0.00860500 0.37070800 1.0
H H38 1 0.36857000 0.99139500 0.12929200 1.0
H H39 1 0.13143000 0.99139500 0.62929200 1.0
H H40 1 0.76386100 0.72292000 0.96348600 1.0
H H41 1 0.73613900 0.72292000 0.46348600 1.0
H H42 1 0.23613900 0.27708000 0.03651400 1.0
H H43 1 0.26386100 0.27708000 0.53651400 1.0
H H44 1 0.07118000 0.66799100 0.58684200 1.0
H H45 1 0.42882000 0.66799100 0.08684200 1.0
H H46 1 0.92882000 0.33200900 0.41315800 1.0
H H47 1 0.57118000 0.33200900 0.91315800 1.0
H H48 1 0.70553000 0.50273700 0.62170200 1.0
H H49 1 0.79447000 0.50273700 0.12170200 1.0
H H50 1 0.29447000 0.49726300 0.37829800 1.0
H H51 1 0.20553000 0.49726300 0.87829800 1.0
H H52 1 0.49809600 0.90559000 0.37433700 1.0
H H53 1 0.00190400 0.90559000 0.87433700 1.0
H H54 1 0.50190400 0.09441000 0.62566300 1.0
H H55 1 0.99809600 0.09441000 0.12566300 1.0
H H56 1 0.29121000 0.81481000 0.60997400 1.0
H H57 1 0.20879000 0.81481000 0.10997400 1.0
H H58 1 0.70879000 0.18519000 0.39002600 1.0
H H59 1 0.79121000 0.18519000 0.89002600 1.0
H H60 1 0.31580900 0.77052500 0.66386800 1.0
H H61 1 0.18419100 0.77052500 0.16386800 1.0
H H62 1 0.68419100 0.22947500 0.33613200 1.0
H H63 1 0.81580900 0.22947500 0.83613200 1.0
H H64 1 0.88550400 0.04027800 0.40651600 1.0
H H65 1 0.61449600 0.04027800 0.90651600 1.0
H H66 1 0.11449600 0.95972200 0.59348400 1.0
H H67 1 0.38550400 0.95972200 0.09348400 1.0
H H68 1 0.59382300 0.09373000 0.70082900 1.0
H H69 1 0.90617700 0.09373000 0.20082900 1.0
H H70 1 0.40617700 0.90627000 0.29917100 1.0
H H71 1 0.09382300 0.90627000 0.79917100 1.0
H H72 1 0.30180000 0.10110000 0.62241100 1.0
H H73 1 0.19820000 0.10110000 0.12241100 1.0
H H74 1 0.69820000 0.89890000 0.37758900 1.0
H H75 1 0.80180000 0.89890000 0.87758900 1.0
O O76 1 0.17876300 0.69488000 0.85395300 1.0
O O77 1 0.32123700 0.69488000 0.35395300 1.0
O O78 1 0.82123700 0.30512000 0.14604700 1.0
O O79 1 0.67876300 0.30512000 0.64604700 1.0
O O80 1 0.11520700 0.04340600 0.40705500 1.0
O O81 1 0.38479300 0.04340600 0.90705500 1.0
O O82 1 0.88479300 0.95659400 0.59294500 1.0
O O83 1 0.61520700 0.95659400 0.09294500 1.0
O O84 1 0.46040100 0.47061100 0.73250900 1.0
O O85 1 0.03959900 0.47061100 0.23250900 1.0
O O86 1 0.53959900 0.52938900 0.26749100 1.0
O O87 1 0.96040100 0.52938900 0.76749100 1.0
O O88 1 0.26804800 0.40511500 0.90311700 1.0
O O89 1 0.23195200 0.40511500 0.40311700 1.0
O O90 1 0.73195200 0.59488500 0.09688300 1.0
O O91 1 0.76804800 0.59488500 0.59688300 1.0
O O92 1 0.37000700 0.49287500 0.91518400 1.0
O O93 1 0.12999300 0.49287500 0.41518400 1.0
O O94 1 0.62999300 0.50712500 0.08481600 1.0
O O95 1 0.87000700 0.50712500 0.58481600 1.0
O O96 1 0.79007200 0.78562900 0.89082400 1.0
O O97 1 0.70992800 0.78562900 0.39082400 1.0
O O98 1 0.20992800 0.21437100 0.10917600 1.0
O O99 1 0.29007200 0.21437100 0.60917600 1.0
O O100 1 0.45221100 0.64905100 0.52075300 1.0
O O101 1 0.04778900 0.64905100 0.02075300 1.0
O O102 1 0.54778900 0.35094900 0.47924700 1.0
O O103 1 0.95221100 0.35094900 0.97924700 1.0
O O104 1 0.48716500 0.58258800 0.75708000 1.0
O O105 1 0.01283500 0.58258800 0.25708000 1.0
O O106 1 0.51283500 0.41741200 0.24292000 1.0
O O107 1 0.98716500 0.41741200 0.74292000 1.0
O O108 1 0.53679100 0.01917000 0.69253000 1.0
O O109 1 0.96320900 0.01917000 0.19253000 1.0
O O110 1 0.46320900 0.98083000 0.30747000 1.0
O O111 1 0.03679100 0.98083000 0.80747000 1.0
O O112 1 0.75728900 0.02201800 0.57702500 1.0
O O113 1 0.74271100 0.02201800 0.07702500 1.0
O O114 1 0.24271100 0.97798200 0.42297500 1.0
O O115 1 0.25728900 0.97798200 0.92297500 1.0
