基础信息
化学式
K2NbCl3
MP-ID
mp-674326
元素数
3
位点数
60
密度
2.0398
g/cm³
体积
2,258.73
ų
晶胞参数 a
7.3310
Å
晶胞参数 b
7.5548
Å
晶胞参数 c
41.5438
Å
α 角
91.13
°
β 角
97.94
°
γ 角
82.39
°
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 |
|---|---|---|---|
| 2.15 | 41.1454 | 11.4 | (0,0,1) |
| 4.30 | 20.5727 | 40.1 | (0,0,2) |
| 6.44 | 13.7151 | 22.3 | (0,0,3) |
| 8.60 | 10.2864 | 24.3 | (0,0,4) |
| 10.75 | 8.2291 | 77.8 | (0,0,5) |
| 11.82 | 7.4882 | 1.5 | (0,1,0) |
| 12.01 | 7.3690 | 11.6 | (0,1,-1) |
| 12.02 | 7.3654 | 1.4 | (0,1,1) |
| 12.19 | 7.2610 | 7.6 | (1,0,-1) |
| 12.30 | 7.1981 | 72.9 | (1,0,0) |
| 12.46 | 7.1039 | 2.3 | (1,0,-2) |
| 12.57 | 7.0398 | 13.4 | (0,1,-2) |
| 12.59 | 7.0334 | 7.6 | (0,1,2) |
| 12.77 | 6.9313 | 3.7 | (1,0,1) |
| 12.91 | 6.8576 | 3.7 | (0,0,6) |
| 13.09 | 6.7658 | 21.7 | (1,0,-3) |
| 13.46 | 6.5763 | 1.3 | (0,1,-3) |
| 13.48 | 6.5685 | 12.4 | (0,1,3) |
| 13.58 | 6.5219 | 2.8 | (1,0,2) |
| 14.02 | 6.3174 | 35.8 | (1,0,-4) |
| 14.62 | 6.0580 | 2.6 | (0,1,-4) |
| 14.64 | 6.0499 | 23.5 | (0,1,4) |
| 14.66 | 6.0426 | 3.7 | (1,0,3) |
| 15.07 | 5.8779 | 5.9 | (0,0,7) |
能量属性
形成能/原子
-1.24059
eV/atom
能量/原子
-4.22553
eV/atom
凸包距离
0.6695
eV/atom
未修正能量
-3.9185
eV/atom
体积/原子
37.65
ų
c/a 比
5.6669
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
32.4556
μB
磁有序
FM
磁性位点数
10
磁化强度/体积
0.014370
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
Cl · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.265
家族
Cl-rich Multi-Component
基质元素
Cl · 0.500
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-674326
参考引用
The crystal structure and related material properties of K2NbCl3 were obtained from the Materials Project database (MP-ID: mp-674326, 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_K2NbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33102170
_cell_length_b 7.55478606
_cell_length_c 41.54384005
_cell_angle_alpha 91.12782100
_cell_angle_beta 97.94122719
_cell_angle_gamma 82.38866405
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NbCl3
_chemical_formula_sum 'K20 Nb10 Cl30'
_cell_volume 2258.73177945
_cell_formula_units_Z 10
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
K K0 1 0.19719019 0.11214122 0.17272593 1.0
K K1 1 0.94403237 0.01213543 0.55699494 1.0
K K2 1 0.03612791 0.06331962 0.35794250 1.0
K K3 1 -0.00440390 0.00807420 0.75817602 1.0
K K4 1 0.95001826 0.96997614 0.95665542 1.0
K K5 1 0.53760866 0.51880591 0.05263755 1.0
K K6 1 0.60862700 0.56644700 0.25326807 1.0
K K7 1 0.46645792 0.53447493 0.43460933 1.0
K K8 1 0.60095618 0.52924960 0.65094700 1.0
K K9 1 0.51433587 0.49754947 0.84567212 1.0
K K10 1 0.45849674 0.49715429 0.15904440 1.0
K K11 1 0.30745686 0.45239013 0.32250672 1.0
K K12 1 0.53108274 0.56706357 0.54516043 1.0
K K13 1 0.61120185 0.51413023 0.74647785 1.0
K K14 1 0.56814450 0.52780652 0.94919629 1.0
K K15 1 0.95106617 0.01854323 0.06239287 1.0
K K16 1 0.01153011 0.09653195 0.25949780 1.0
K K17 1 0.02331555 0.09514022 0.44663205 1.0
K K18 1 0.95433808 0.00293969 0.65243965 1.0
K K19 1 0.98108309 0.97773898 0.85551902 1.0
Nb Nb20 1 0.47634202 0.04011309 -0.00043276 1.0
Nb Nb21 1 0.71824357 0.00254516 0.15428969 1.0
Nb Nb22 1 0.58849190 0.82657206 0.35698028 1.0
Nb Nb23 1 0.44492821 0.01539886 0.60513695 1.0
Nb Nb24 1 0.49623055 0.98835970 0.78969333 1.0
Nb Nb25 1 0.97385598 0.47956148 0.11405803 1.0
Nb Nb26 1 0.77826366 0.55308620 0.35903724 1.0
Nb Nb27 1 0.01131222 0.52198454 0.50468750 1.0
Nb Nb28 1 0.10782172 0.50571182 0.72813131 1.0
Nb Nb29 1 0.03526285 0.47090842 0.91347141 1.0
Cl Cl30 1 0.25444091 0.68165292 0.89778098 1.0
Cl Cl31 1 0.30075779 0.87702956 0.03499403 1.0
Cl Cl32 1 0.34258484 0.93458293 0.30898507 1.0
Cl Cl33 1 0.36984181 0.88597575 0.40028726 1.0
Cl Cl34 1 0.35884436 0.98622351 0.54407933 1.0
Cl Cl35 1 0.36615940 0.89329432 0.65506071 1.0
Cl Cl36 1 0.24803113 0.17205780 0.81627596 1.0
Cl Cl37 1 0.26304731 0.23566815 0.95438742 1.0
Cl Cl38 1 0.74340295 0.25046611 0.11366605 1.0
Cl Cl39 1 0.77762053 0.33095078 0.30959826 1.0
Cl Cl40 1 0.79945996 0.29022821 0.50027645 1.0
Cl Cl41 1 0.78679800 0.25657699 0.90370627 1.0
Cl Cl42 1 0.87802831 0.29049812 0.70315246 1.0
Cl Cl43 1 0.74516669 0.23122363 0.19991591 1.0
Cl Cl44 1 0.73018404 0.24672729 0.00231850 1.0
Cl Cl45 1 0.65847673 0.25002458 0.59570279 1.0
Cl Cl46 1 0.68804447 0.30240296 0.39060150 1.0
Cl Cl47 1 0.71633162 0.22569886 0.80072603 1.0
Cl Cl48 1 0.66483181 0.78042132 0.19544633 1.0
Cl Cl49 1 0.73712188 0.77780617 0.00910281 1.0
Cl Cl50 1 0.74362289 0.76799707 0.60170039 1.0
Cl Cl51 1 0.84848588 0.78611277 0.40390904 1.0
Cl Cl52 1 0.77745797 0.75453734 0.79800381 1.0
Cl Cl53 1 0.76862352 0.77618928 0.10924293 1.0
Cl Cl54 1 0.84403995 0.78678569 0.31763429 1.0
Cl Cl55 1 0.85615055 0.81956760 0.49181846 1.0
Cl Cl56 1 0.86000992 0.74874135 0.70399473 1.0
Cl Cl57 1 0.77494825 0.72355965 0.89771928 1.0
Cl Cl58 1 0.25377219 0.37856387 0.23514610 1.0
Cl Cl59 1 0.14829554 0.40858178 0.38633791 1.0
