基础信息
化学式
Nb24I35Br9
MP-ID
mp-686026
元素数
3
位点数
68
密度
5.0824
g/cm³
体积
2,414.66
ų
晶胞参数 a
11.5142
Å
晶胞参数 b
13.6390
Å
晶胞参数 c
15.3770
Å
α 角
90.53
°
β 角
90.09
°
γ 角
90.45
°
空间群
P1
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 |
|---|---|---|---|
| 11.51 | 7.6882 | 100.0 | (0,0,2) |
| 11.53 | 7.6743 | 89.2 | (1,-1,1) |
| 11.58 | 7.6427 | 91.7 | (1,-1,-1) |
| 11.59 | 7.6376 | 92.0 | (1,1,-1) |
| 11.66 | 7.5908 | 91.3 | (1,1,1) |
| 12.98 | 6.8190 | 23.1 | (0,2,0) |
| 16.27 | 5.4496 | 1.2 | (1,2,1) |
| 19.25 | 4.6117 | 1.5 | (2,0,-2) |
| 19.99 | 4.4423 | 5.0 | (1,-1,3) |
| 20.01 | 4.4382 | 6.1 | (1,1,-3) |
| 20.07 | 4.4239 | 4.4 | (1,-1,-3) |
| 20.11 | 4.4159 | 2.6 | (2,-2,0) |
| 20.13 | 4.4107 | 5.4 | (1,1,3) |
| 20.27 | 4.3820 | 3.0 | (2,2,0) |
| 20.28 | 4.3784 | 1.4 | (2,-1,2) |
| 20.32 | 4.3696 | 1.1 | (2,-1,-2) |
| 20.90 | 4.2498 | 1.0 | (2,-2,1) |
| 21.12 | 4.2063 | 1.5 | (2,2,1) |
| 21.70 | 4.0956 | 2.3 | (1,-3,1) |
| 21.79 | 4.0788 | 3.6 | (1,-3,-1) |
| 21.80 | 4.0765 | 3.7 | (1,3,-1) |
| 21.91 | 4.0575 | 3.1 | (1,3,1) |
| 23.14 | 3.8441 | 7.3 | (0,0,4) |
| 23.18 | 3.8372 | 5.1 | (2,-2,2) |
能量属性
形成能/原子
-0.56774
eV/atom
能量/原子
-5.13398
eV/atom
凸包距离
0.2367
eV/atom
未修正能量
-5.0633
eV/atom
体积/原子
35.51
ų
c/a 比
1.3355
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
0.0375
μB
磁有序
FiM
磁性位点数
10
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
I · 0.515
元素家族
N/A
溶质分数
0.485
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.355
家族
I-rich Multi-Component
基质元素
I · 0.515
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-686026
参考引用
The crystal structure and related material properties of Nb24I35Br9 were obtained from the Materials Project database (MP-ID: mp-686026, 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_Nb24I35Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.51418400
_cell_length_b 13.63899023
_cell_length_c 15.37704491
_cell_angle_alpha 90.52955523
_cell_angle_beta 90.08625085
_cell_angle_gamma 90.44708753
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb24I35Br9
_chemical_formula_sum 'Nb24 I35 Br9'
_cell_volume 2414.65981272
_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
Nb Nb0 1 0.92327600 0.62068700 0.55142900 1.0
Nb Nb1 1 0.92176300 0.11874900 0.94712300 1.0
Nb Nb2 1 0.89246700 0.52500600 0.39633900 1.0
Nb Nb3 1 0.89791200 0.01910800 0.10583600 1.0
Nb Nb4 1 0.86929100 0.91422100 0.94674800 1.0
Nb Nb5 1 0.87242500 0.41517700 0.55057100 1.0
Nb Nb6 1 0.63008700 0.41527100 0.94760600 1.0
Nb Nb7 1 0.63244100 0.90725400 0.54872100 1.0
Nb Nb8 1 0.60049500 0.52192000 0.10595700 1.0
Nb Nb9 1 0.60377100 0.01725600 0.39782900 1.0
Nb Nb10 1 0.57867000 0.12311600 0.54920100 1.0
Nb Nb11 1 0.57807800 0.61930300 0.94649500 1.0
Nb Nb12 1 0.43035500 0.38010400 0.05130600 1.0
Nb Nb13 1 0.42467100 0.87283400 0.45299200 1.0
Nb Nb14 1 0.39577600 0.97590600 0.60476100 1.0
Nb Nb15 1 0.40527900 0.47907900 0.89127000 1.0
Nb Nb16 1 0.37349000 0.08238100 0.45303100 1.0
Nb Nb17 1 0.37589500 0.58311700 0.04945600 1.0
Nb Nb18 1 0.12680900 0.58486900 0.45075400 1.0
Nb Nb19 1 0.12308300 0.08316100 0.04944200 1.0
Nb Nb20 1 0.09414500 0.97986400 0.89055000 1.0
Nb Nb21 1 0.09805200 0.48269600 0.60826900 1.0
Nb Nb22 1 0.06837500 0.87951200 0.04980200 1.0
Nb Nb23 1 0.07372900 0.38115500 0.45092700 1.0
I I24 1 0.96566100 0.72713300 0.39002000 1.0
I I25 1 0.95997300 0.22574600 0.11002000 1.0
I I26 1 0.90323200 0.51859800 0.71811000 1.0
I I27 1 0.89939900 0.01638100 0.78099200 1.0
I I28 1 0.85222100 0.31651800 0.38306400 1.0
I I29 1 0.84661100 0.81284200 0.11278400 1.0
I I30 1 0.80650500 0.05111300 0.50361600 1.0
I I31 1 0.80639600 0.55453000 0.99907600 1.0
I I32 1 0.69316700 0.05166600 0.99997600 1.0
I I33 1 0.69272600 0.55033900 0.50609400 1.0
I I34 1 0.65204900 0.31611800 0.11445500 1.0
I I35 1 0.64546700 0.80977100 0.38420400 1.0
I I36 1 0.60006700 0.51582300 0.78124100 1.0
I I37 1 0.59506300 0.01482800 0.71075800 1.0
I I38 1 0.53864000 0.22248000 0.38877200 1.0
I I39 1 0.53856700 0.72801000 0.10825600 1.0
I I40 1 0.46455700 0.27216300 0.88841400 1.0
I I41 1 0.46391300 0.77022900 0.61276600 1.0
I I42 1 0.40391200 0.48401300 0.21625700 1.0
I I43 1 0.40575100 0.97615600 0.28848500 1.0
I I44 1 0.35517200 0.68517800 0.88450700 1.0
I I45 1 0.35641900 0.18472800 0.61638100 1.0
I I46 1 0.32104200 0.20026100 0.12372900 1.0
I I47 1 0.30244100 0.44784900 0.50122600 1.0
I I48 1 0.29765500 0.94378400 0.99671000 1.0
I I49 1 0.19579100 0.94253700 0.49820000 1.0
I I50 1 0.20128900 0.44164900 0.99830000 1.0
I I51 1 0.17794000 0.70076500 0.12273300 1.0
I I52 1 0.17989100 0.20278600 0.37718700 1.0
I I53 1 0.14548300 0.18653600 0.88466900 1.0
I I54 1 0.14621600 0.68924300 0.61599200 1.0
I I55 1 0.09358300 0.98135000 0.21510300 1.0
I I56 1 0.08809900 0.48135700 0.28511600 1.0
I I57 1 0.03494800 0.77269400 0.88651500 1.0
I I58 1 0.03784700 0.27552000 0.61257200 1.0
Br Br59 1 0.81131300 0.29000200 0.88429800 1.0
Br Br60 1 0.81229300 0.79049900 0.61402700 1.0
Br Br61 1 0.74742400 0.05417200 0.25081500 1.0
Br Br62 1 0.74774700 0.56284600 0.25075800 1.0
Br Br63 1 0.68914400 0.79081500 0.88135600 1.0
Br Br64 1 0.68906200 0.29211100 0.61381700 1.0
Br Br65 1 0.31059000 0.70373100 0.38508600 1.0
Br Br66 1 0.24922500 0.94511700 0.74830300 1.0
Br Br67 1 0.25377600 0.44596500 0.74902600 1.0
