基础信息
化学式
RbMoN2
MP-ID
mp-1029852
元素数
3
位点数
64
密度
4.3690
g/cm³
体积
1,273.53
ų
晶胞参数 a
6.1431
Å
晶胞参数 b
12.2767
Å
晶胞参数 c
16.8866
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
Yes
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 |
|---|---|---|---|
| 17.86 | 4.9674 | 3.4 | (1,0,2) |
| 17.87 | 4.9649 | 3.7 | (0,2,2) |
| 26.63 | 3.3474 | 10.5 | (1,1,4) |
| 29.07 | 3.0715 | 19.6 | (2,0,0) |
| 29.09 | 3.0692 | 31.2 | (0,4,0) |
| 29.51 | 3.0269 | 100.0 | (1,2,4) |
| 29.99 | 2.9797 | 8.2 | (2,1,0) |
| 32.60 | 2.7468 | 1.9 | (2,2,0) |
| 33.82 | 2.6507 | 5.5 | (1,3,4) |
| 36.58 | 2.4565 | 4.7 | (2,3,0) |
| 41.60 | 2.1711 | 9.8 | (2,4,0) |
| 42.84 | 2.1108 | 8.4 | (0,0,8) |
| 45.20 | 2.0061 | 2.4 | (1,5,4) |
| 47.40 | 1.9179 | 2.2 | (2,5,0) |
| 49.47 | 1.8424 | 2.6 | (3,0,4) |
| 50.06 | 1.8220 | 6.2 | (3,1,4) |
| 51.81 | 1.7646 | 6.8 | (3,2,4) |
| 51.84 | 1.7637 | 19.9 | (1,6,4) |
| 52.61 | 1.7396 | 5.7 | (2,0,8) |
| 52.62 | 1.7392 | 11.8 | (0,4,8) |
| 53.18 | 1.7224 | 3.7 | (2,1,8) |
| 54.63 | 1.6800 | 4.6 | (3,3,4) |
| 54.85 | 1.6737 | 1.3 | (2,2,8) |
| 57.57 | 1.6010 | 3.0 | (2,3,8) |
能量属性
形成能/原子
-0.57720
eV/atom
能量/原子
-7.70288
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.5224
eV/atom
体积/原子
19.90
ų
c/a 比
2.7489
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
0.0054
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
N · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.500
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.469
家族
Interstitial Alloy
基质元素
N · 0.500
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1029852
参考引用
The crystal structure and related material properties of RbMoN2 were obtained from the Materials Project database (MP-ID: mp-1029852, 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_RbMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14305000
_cell_length_b 12.27672500
_cell_length_c 16.88662400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMoN2
_chemical_formula_sum 'Rb16 Mo16 N32'
_cell_volume 1273.53067856
_cell_formula_units_Z 16
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
Rb Rb0 1 0.23946500 0.99959300 0.43491800 1.0
Rb Rb1 1 0.73946500 0.50040700 0.56508200 1.0
Rb Rb2 1 0.76053500 0.49959300 0.06508200 1.0
Rb Rb3 1 0.26053500 0.00040700 0.93491800 1.0
Rb Rb4 1 0.76053500 0.00040700 0.56508200 1.0
Rb Rb5 1 0.26053500 0.49959300 0.43491800 1.0
Rb Rb6 1 0.23946500 0.50040700 0.93491800 1.0
Rb Rb7 1 0.73946500 0.99959300 0.06508200 1.0
Rb Rb8 1 0.34850900 0.25199700 0.31025300 1.0
Rb Rb9 1 0.84850900 0.24800300 0.68974700 1.0
Rb Rb10 1 0.65149100 0.75199700 0.18974700 1.0
Rb Rb11 1 0.15149100 0.74800300 0.81025300 1.0
Rb Rb12 1 0.65149100 0.74800300 0.68974700 1.0
Rb Rb13 1 0.15149100 0.75199700 0.31025300 1.0
Rb Rb14 1 0.34850900 0.24800300 0.81025300 1.0
Rb Rb15 1 0.84850900 0.25199700 0.18974700 1.0
Mo Mo16 1 0.73434900 0.00231600 0.31395100 1.0
Mo Mo17 1 0.23434900 0.49768400 0.68604900 1.0
Mo Mo18 1 0.26565100 0.50231600 0.18604900 1.0
Mo Mo19 1 0.76565100 0.99768400 0.81395100 1.0
Mo Mo20 1 0.26565100 0.99768400 0.68604900 1.0
Mo Mo21 1 0.76565100 0.50231600 0.31395100 1.0
Mo Mo22 1 0.73434900 0.49768400 0.81395100 1.0
Mo Mo23 1 0.23434900 0.00231600 0.18604900 1.0
Mo Mo24 1 0.81394900 0.25301300 0.44130800 1.0
Mo Mo25 1 0.31394900 0.24698700 0.55869200 1.0
Mo Mo26 1 0.18605100 0.75301300 0.05869200 1.0
Mo Mo27 1 0.68605100 0.74698700 0.94130800 1.0
Mo Mo28 1 0.18605100 0.74698700 0.55869200 1.0
Mo Mo29 1 0.68605100 0.75301300 0.44130800 1.0
Mo Mo30 1 0.81394900 0.24698700 0.94130800 1.0
Mo Mo31 1 0.31394900 0.25301300 0.05869200 1.0
N N32 1 0.11442900 0.25491100 0.47234500 1.0
N N33 1 0.61442900 0.24508900 0.52765500 1.0
N N34 1 0.88557100 0.75491100 0.02765500 1.0
N N35 1 0.38557100 0.74508900 0.97234500 1.0
N N36 1 0.88557100 0.74508900 0.52765500 1.0
N N37 1 0.38557100 0.75491100 0.47234500 1.0
N N38 1 0.11442900 0.24508900 0.97234500 1.0
N N39 1 0.61442900 0.25491100 0.02765500 1.0
N N40 1 0.74635700 0.38054300 0.38286300 1.0
N N41 1 0.24635700 0.11945700 0.61713700 1.0
N N42 1 0.25364300 0.88054300 0.11713700 1.0
N N43 1 0.75364300 0.61945700 0.88286300 1.0
N N44 1 0.25364300 0.61945700 0.61713700 1.0
N N45 1 0.75364300 0.88054300 0.38286300 1.0
N N46 1 0.74635700 0.11945700 0.88286300 1.0
N N47 1 0.24635700 0.38054300 0.11713700 1.0
N N48 1 0.76512400 0.13089800 0.37533900 1.0
N N49 1 0.26512400 0.36910200 0.62466100 1.0
N N50 1 0.23487600 0.63089800 0.12466100 1.0
N N51 1 0.73487600 0.86910200 0.87533900 1.0
N N52 1 0.23487600 0.86910200 0.62466100 1.0
N N53 1 0.73487600 0.63089800 0.37533900 1.0
N N54 1 0.76512400 0.36910200 0.87533900 1.0
N N55 1 0.26512400 0.13089800 0.12466100 1.0
N N56 1 0.54112600 0.50015000 0.23700700 1.0
N N57 1 0.04112600 0.99985000 0.76299300 1.0
N N58 1 0.45887400 0.00015000 0.26299300 1.0
N N59 1 0.95887400 0.49985000 0.73700700 1.0
N N60 1 0.45887400 0.49985000 0.76299300 1.0
N N61 1 0.95887400 0.00015000 0.23700700 1.0
N N62 1 0.54112600 0.99985000 0.73700700 1.0
N N63 1 0.04112600 0.50015000 0.26299300 1.0
