基础信息
化学式
Pa5P12Os19
MP-ID
mp-3297198
元素数
3
位点数
36
密度
15.6523
g/cm³
体积
545.43
ų
晶胞参数 a
12.5680
Å
晶胞参数 b
12.5680
Å
晶胞参数 c
3.9873
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-62m
点群
-6m2
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
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 |
|---|---|---|---|
| 14.09 | 6.2840 | 1.2 | (2,-1,-1,0) |
| 23.77 | 3.7440 | 1.2 | (1,0,-1,1) |
| 26.47 | 3.3667 | 4.4 | (2,-1,-1,1) |
| 28.41 | 3.1420 | 22.5 | (4,-2,-2,0) |
| 31.24 | 2.8631 | 10.1 | (3,-1,-2,1) |
| 33.39 | 2.6835 | 2.3 | (3,0,-3,1) |
| 35.97 | 2.4970 | 4.5 | (5,-2,-3,0) |
| 36.41 | 2.4679 | 100.0 | (4,-2,-2,1) |
| 37.36 | 2.4068 | 22.7 | (4,-1,-3,1) |
| 37.88 | 2.3751 | 5.2 | (5,-4,-1,0) |
| 37.88 | 2.3751 | 2.6 | (5,-1,-4,0) |
| 40.12 | 2.2476 | 1.6 | (4,0,-4,1) |
| 41.48 | 2.1768 | 3.7 | (5,-5,0,0) |
| 41.48 | 2.1768 | 1.8 | (5,0,-5,0) |
| 43.19 | 2.0947 | 3.8 | (6,-3,-3,0) |
| 44.02 | 2.0569 | 3.6 | (6,-2,-4,0) |
| 44.40 | 2.0405 | 1.5 | (4,-5,1,1) |
| 44.40 | 2.0405 | 3.1 | (5,-1,-4,1) |
| 45.50 | 1.9936 | 21.2 | (0,0,0,2) |
| 46.45 | 1.9549 | 8.8 | (6,-1,-5,0) |
| 47.59 | 1.9106 | 6.6 | (5,0,-5,1) |
| 49.13 | 1.8544 | 1.7 | (6,-3,-3,1) |
| 50.30 | 1.8140 | 13.2 | (6,0,-6,0) |
| 51.04 | 1.7894 | 1.8 | (4,-7,3,0) |
能量属性
形成能/原子
-0.67116
eV/atom
能量/原子
-42.31072
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-42.3107
eV/atom
体积/原子
15.15
ų
c/a 比
0.3173
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
No
总磁矩
0.0070
μB
磁有序
NM
磁性位点数
0
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
Os · 0.528
元素家族
N/A
溶质分数
0.472
间隙分数
0.333
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.516
家族
Interstitial Alloy
基质元素
Os · 0.528
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-3297198
参考引用
The crystal structure and related material properties of Pa5P12Os19 were obtained from the Materials Project database (MP-ID: mp-3297198, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Pa5P12Os19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.56801403
_cell_length_b 12.56801496
_cell_length_c 3.98726526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa5P12Os19
_chemical_formula_sum 'Pa5 P12 Os19'
_cell_volume 545.43009183
_cell_formula_units_Z 1
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
Pa Pa0 1 0.18725836 0.18725836 0.50000000 1.0
Pa Pa1 1 0.81274164 1.00000000 0.50000000 1.0
Pa Pa2 1 1.00000000 0.81274164 0.50000000 1.0
Pa Pa3 1 0.33333300 0.66666700 0.00000000 1.0
Pa Pa4 1 0.66666700 0.33333300 0.00000000 1.0
P P5 1 0.81758454 0.81758454 0.00000000 1.0
P P6 1 0.18241546 0.00000000 0.00000000 1.0
P P7 1 0.00000000 0.18241546 0.00000000 1.0
P P8 1 0.17390838 0.47752645 0.50000000 1.0
P P9 1 0.52247355 0.69638293 0.50000000 1.0
P P10 1 0.30361707 0.82609162 0.50000000 1.0
P P11 1 0.69638293 0.52247355 0.50000000 1.0
P P12 1 0.82609162 0.30361707 0.50000000 1.0
P P13 1 0.47752645 0.17390838 0.50000000 1.0
P P14 1 0.37115260 0.37115260 0.00000000 1.0
P P15 1 0.62884740 1.00000000 0.00000000 1.0
P P16 1 1.00000000 0.62884740 0.00000000 1.0
Os Os17 1 0.55261588 0.55261588 0.00000000 1.0
Os Os18 1 0.44738412 0.00000000 0.00000000 1.0
Os Os19 1 0.00000000 0.44738412 0.00000000 1.0
Os Os20 1 0.71386398 0.71386398 0.50000000 1.0
Os Os21 1 0.28613602 0.00000000 0.50000000 1.0
Os Os22 1 0.00000000 0.28613602 0.50000000 1.0
Os Os23 1 0.18372879 0.37439301 0.00000000 1.0
Os Os24 1 0.62560699 0.80933478 0.00000000 1.0
Os Os25 1 0.19066522 0.81627121 0.00000000 1.0
Os Os26 1 0.80933478 0.62560699 0.00000000 1.0
Os Os27 1 0.81627121 0.19066522 0.00000000 1.0
Os Os28 1 0.37439301 0.18372879 0.00000000 1.0
Os Os29 1 0.36799529 0.49758120 0.50000000 1.0
Os Os30 1 0.50241880 0.87041409 0.50000000 1.0
Os Os31 1 0.12958591 0.63200471 0.50000000 1.0
Os Os32 1 0.87041409 0.50241880 0.50000000 1.0
Os Os33 1 0.63200471 0.12958591 0.50000000 1.0
Os Os34 1 0.49758120 0.36799529 0.50000000 1.0
Os Os35 1 0.00000000 0.00000000 0.00000000 1.0
