Zr5I18
传统材料 TRAMP-ID: mp-684985 · 空间群: P-1 (#2)
基础信息
化学式
Zr5I18
MP-ID
mp-684985
元素数
2
位点数
69
密度
4.1682
g/cm³
体积
3,275.15
ų
晶胞参数 a
7.9510
Å
晶胞参数 b
70.4582
Å
晶胞参数 c
10.4731
Å
α 角
40.34
°
β 角
112.16
°
γ 角
120.41
°
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
-
能量属性
形成能/原子
-1.20164
eV/atom
能量/原子
-4.25254
eV/atom
凸包距离
0.0329
eV/atom
未修正能量
-3.9559
eV/atom
体积/原子
47.47
ų
c/a 比
1.3172
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
0.3528
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000110
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
I · 0.783
元素家族
N/A
溶质分数
0.217
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.701
家族
Binary Alloy
基质元素
I · 0.783
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-684985
参考引用
The crystal structure and related material properties of Zr5I18 were obtained from the Materials Project database (MP-ID: mp-684985, 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_Zr5I18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95100288
_cell_length_b 70.45823016
_cell_length_c 10.47307936
_cell_angle_alpha 40.34235513
_cell_angle_beta 112.16443172
_cell_angle_gamma 120.41194697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5I18
_chemical_formula_sum 'Zr15 I54'
_cell_volume 3275.14999226
_cell_formula_units_Z 3
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 0.99837641 0.89369054 0.95342527 1.0
Zr Zr1 1 0.99940340 0.82914673 0.54499239 1.0
Zr Zr2 1 0.00468648 0.72919060 0.44186913 1.0
Zr Zr3 1 0.00507686 0.66730313 0.00414117 1.0
Zr Zr4 1 0.00267849 0.61141905 0.50318340 1.0
Zr Zr5 1 0.00114218 0.55743561 0.98610452 1.0
Zr Zr6 1 0.99936147 0.49933700 0.50769146 1.0
Zr Zr7 1 0.99957013 0.38865434 0.50218073 1.0
Zr Zr8 1 0.99840851 0.44493680 0.99590825 1.0
Zr Zr9 1 0.99621221 0.27730017 0.49956215 1.0
Zr Zr10 1 0.99809822 0.33218905 0.00726514 1.0
Zr Zr11 1 0.00289256 0.99479841 0.04665355 1.0
Zr Zr12 1 0.99075095 0.15964295 0.55735511 1.0
Zr Zr13 1 0.99312324 0.22185400 0.99603210 1.0
Zr Zr14 1 0.99863021 0.06006218 0.45411782 1.0
I I15 1 0.31284000 0.95030500 0.76088273 1.0
I I16 1 0.30845565 0.97332321 0.23471946 1.0
I I17 1 0.30644518 0.84198948 0.73534546 1.0
I I18 1 0.00065530 0.99551733 0.75171518 1.0
I I19 1 0.69304421 0.91522060 0.76495780 1.0
I I20 1 0.28027257 0.86080490 0.25166083 1.0
I I21 1 0.68729533 0.93835470 0.24063240 1.0
I I22 1 0.29825930 0.72740624 0.75211905 1.0
I I23 1 0.99959733 0.88054025 0.76397265 1.0
I I24 1 0.68515511 0.80639958 0.73835906 1.0
I I25 1 0.31396982 0.74809585 0.27041142 1.0
I I26 1 0.70953152 0.82829775 0.25570845 1.0
I I27 1 0.99913316 0.89355179 0.24638936 1.0
I I28 1 0.30956823 0.61833283 0.74613053 1.0
I I29 1 0.99648363 0.77134499 0.74240362 1.0
I I30 1 0.71191095 0.69376347 0.75956017 1.0
I I31 1 0.30121845 0.63736858 0.26099754 1.0
I I32 1 0.00052496 0.78349450 0.26242565 1.0
I I33 1 0.69279274 0.71270802 0.27218238 1.0
I I34 1 0.30512980 0.50727160 0.74460588 1.0
I I35 1 0.99675510 0.65967811 0.76738430 1.0
I I36 1 0.69548742 0.58316988 0.75233084 1.0
I I37 1 0.29760570 0.52770658 0.24961012 1.0
I I38 1 0.00578276 0.67324083 0.25399215 1.0
I I39 1 0.69559798 0.60356454 0.26571896 1.0
I I40 1 0.30496113 0.39553198 0.74439577 1.0
I I41 1 0.99738948 0.54828159 0.75744548 1.0
I I42 1 0.69556316 0.47241249 0.75067659 1.0
I I43 1 0.30104894 0.41701109 0.24831836 1.0
I I44 1 0.69765440 0.49357787 0.25564627 1.0
I I45 1 0.00068832 0.56244114 0.24270872 1.0
I I46 1 0.30162396 0.28590089 0.73380528 1.0
I I47 1 0.99702032 0.43723468 0.75650221 1.0
I I48 1 0.70024335 0.36139634 0.75098330 1.0
I I49 1 0.30210808 0.30573797 0.24722917 1.0
I I50 1 0.69383991 0.38219433 0.25581762 1.0
I I51 1 0.00119158 0.45133464 0.24530018 1.0
I I52 1 0.30508631 0.17634720 0.72488292 1.0
I I53 1 0.99598522 0.32644456 0.75487792 1.0
I I54 1 0.69522889 0.25136787 0.73877716 1.0
I I55 1 0.28668412 0.19554112 0.24014373 1.0
I I56 1 0.69131976 0.27080634 0.25325403 1.0
I I57 1 0.00219169 0.34072450 0.24101575 1.0
I I58 1 0.99613182 0.21590761 0.74678476 1.0
I I59 1 0.28930194 0.06040689 0.74413704 1.0
I I60 1 0.68348079 0.14069522 0.73129811 1.0
I I61 1 0.31175684 0.08289219 0.25908420 1.0
I I62 1 0.70005708 0.16151883 0.24744209 1.0
I I63 1 0.99579357 0.22915587 0.23250931 1.0
I I64 1 0.99361226 0.10515086 0.73811187 1.0
I I65 1 0.71883284 0.02780436 0.75018368 1.0
I I66 1 0.69090561 0.04681645 0.26595116 1.0
I I67 1 0.00023647 0.11757642 0.25884977 1.0
I I68 1 0.00394568 0.00845151 0.23419935 1.0