Zr54Os17
传统材料 TRAMP-ID: mp-1207654 · 空间群: Immm (#71)
基础信息
化学式
Zr54Os17
MP-ID
mp-1207654
元素数
2
位点数
71
密度
9.1150
g/cm³
体积
1,486.56
ų
晶胞参数 a
12.4581
Å
晶胞参数 b
12.4581
Å
晶胞参数 c
12.4581
Å
α 角
111.15
°
β 角
110.10
°
γ 角
107.19
°
空间群
Immm
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oI
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.31390
eV/atom
能量/原子
-30.30316
eV/atom
凸包距离
0.0094
eV/atom
未修正能量
-9.4429
eV/atom
体积/原子
20.94
ų
c/a 比
1.0000
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
0.0258
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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
Zr · 0.761
元素家族
N/A
溶质分数
0.239
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.880
家族
Zr-based Alloy
基质元素
Zr · 0.761
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-1207654
参考引用
The crystal structure and related material properties of Zr54Os17 were obtained from the Materials Project database (MP-ID: mp-1207654, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Zr54Os17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.45814146
_cell_length_b 12.45814146
_cell_length_c 12.45814146
_cell_angle_alpha 111.15233507
_cell_angle_beta 110.10163866
_cell_angle_gamma 107.18539962
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr54Os17
_chemical_formula_sum 'Zr54 Os17'
_cell_volume 1486.56403438
_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
Zr Zr0 1 0.29207000 0.48773900 0.42116800 1.0
Zr Zr1 1 0.70793000 0.51226100 0.57883200 1.0
Zr Zr2 1 0.06657200 0.87090300 0.57883200 1.0
Zr Zr3 1 0.93342800 0.51226100 0.80433100 1.0
Zr Zr4 1 0.93342800 0.12909700 0.42116800 1.0
Zr Zr5 1 0.06657200 0.48773900 0.19566900 1.0
Zr Zr6 1 0.70793000 0.12909700 0.19566900 1.0
Zr Zr7 1 0.29207000 0.87090300 0.80433100 1.0
Zr Zr8 1 0.10799600 0.18009600 0.28809200 1.0
Zr Zr9 1 0.89200400 0.81990400 0.71190800 1.0
Zr Zr10 1 0.10799600 0.81990400 0.92790000 1.0
Zr Zr11 1 0.89200400 0.18009600 0.07210000 1.0
Zr Zr12 1 0.16996300 0.27979300 0.10983000 1.0
Zr Zr13 1 0.83003700 0.72020700 0.89017000 1.0
Zr Zr14 1 0.16996300 0.06013200 0.89017000 1.0
Zr Zr15 1 0.83003700 0.93986800 0.10983000 1.0
Zr Zr16 1 0.28831800 0.10153900 0.18677900 1.0
Zr Zr17 1 0.71168200 0.89846100 0.81322100 1.0
Zr Zr18 1 0.91476000 0.10153900 0.81322100 1.0
Zr Zr19 1 0.08524000 0.89846100 0.18677900 1.0
Zr Zr20 1 0.35573100 0.35573100 0.00000000 1.0
Zr Zr21 1 0.64426900 0.64426900 0.00000000 1.0
Zr Zr22 1 0.33492500 0.73462000 0.39969500 1.0
Zr Zr23 1 0.66507500 0.26538000 0.60030500 1.0
Zr Zr24 1 0.33492500 0.93523000 0.60030500 1.0
Zr Zr25 1 0.66507500 0.06477000 0.39969500 1.0
Zr Zr26 1 0.39118500 0.00000000 0.39118500 1.0
Zr Zr27 1 0.60881500 0.00000000 0.60881500 1.0
Zr Zr28 1 0.00000000 0.39039600 0.39039600 1.0
Zr Zr29 1 0.00000000 0.60960400 0.60960400 1.0
Zr Zr30 1 0.42364400 0.29897300 0.50729500 1.0
Zr Zr31 1 0.57635600 0.70102700 0.49270500 1.0
Zr Zr32 1 0.79167800 0.91634900 0.49270500 1.0
Zr Zr33 1 0.20832200 0.70102700 0.12467100 1.0
Zr Zr34 1 0.20832200 0.08365100 0.50729500 1.0
Zr Zr35 1 0.79167800 0.29897300 0.87532900 1.0
Zr Zr36 1 0.57635600 0.08365100 0.87532900 1.0
Zr Zr37 1 0.42364400 0.91634900 0.12467100 1.0
Zr Zr38 1 0.46820300 0.40364500 0.29995100 1.0
Zr Zr39 1 0.53179700 0.59635500 0.70004900 1.0
Zr Zr40 1 0.10369400 0.16825200 0.70004900 1.0
Zr Zr41 1 0.89630600 0.59635500 0.06455800 1.0
Zr Zr42 1 0.89630600 0.83174800 0.29995100 1.0
Zr Zr43 1 0.10369400 0.40364500 0.93544200 1.0
Zr Zr44 1 0.53179700 0.83174800 0.93544200 1.0
Zr Zr45 1 0.46820300 0.16825200 0.06455800 1.0
Zr Zr46 1 0.72529300 0.40549900 0.31979300 1.0
Zr Zr47 1 0.27470700 0.59450100 0.68020700 1.0
Zr Zr48 1 0.08570600 0.40549900 0.68020700 1.0
Zr Zr49 1 0.91429400 0.59450100 0.31979300 1.0
Zr Zr50 1 0.39137200 0.37392100 0.76529300 1.0
Zr Zr51 1 0.60862800 0.62607900 0.23470700 1.0
Zr Zr52 1 0.39137200 0.62607900 0.01745100 1.0
Zr Zr53 1 0.60862800 0.37392100 0.98254900 1.0
Os Os54 1 0.54984100 0.21720600 0.33263600 1.0
Os Os55 1 0.45015900 0.78279400 0.66736400 1.0
Os Os56 1 0.88457000 0.21720600 0.66736400 1.0
Os Os57 1 0.11543000 0.78279400 0.33263600 1.0
Os Os58 1 0.16499700 0.66499700 0.50000000 1.0
Os Os59 1 0.83500300 0.33500300 0.50000000 1.0
Os Os60 1 0.21320400 0.32713100 0.54033400 1.0
Os Os61 1 0.78679600 0.67286900 0.45966600 1.0
Os Os62 1 0.21320400 0.67286900 0.88607300 1.0
Os Os63 1 0.78679600 0.32713100 0.11392700 1.0
Os Os64 1 0.33723300 0.53915200 0.20191900 1.0
Os Os65 1 0.66276700 0.46084800 0.79808100 1.0
Os Os66 1 0.33723300 0.13531400 0.79808100 1.0
Os Os67 1 0.66276700 0.86468600 0.20191900 1.0
Os Os68 1 0.00000000 0.00000000 0.00000000 1.0
Os Os69 1 0.50000000 0.19239800 0.69239800 1.0
Os Os70 1 0.50000000 0.80760200 0.30760200 1.0