Rb2CdC2NClO8
高熵材料 HEAMP-ID: mp-729099 · 空间群: Pbca (#61)
基础信息
化学式
Rb2CdC2NClO8
MP-ID
mp-729099
元素数
6
位点数
120
密度
2.9329
g/cm³
体积
2,195.97
ų
晶胞参数 a
11.0439
Å
晶胞参数 b
12.4793
Å
晶胞参数 c
15.9336
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
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 |
|---|---|---|---|
| 11.11 | 7.9668 | 64.6 | (0,0,2) |
| 12.06 | 7.3405 | 4.3 | (1,1,1) |
| 13.18 | 6.7151 | 1.2 | (0,1,2) |
| 16.32 | 5.4325 | 23.6 | (1,2,0) |
| 16.99 | 5.2175 | 10.2 | (2,0,1) |
| 17.25 | 5.1419 | 3.2 | (1,2,1) |
| 18.06 | 4.9123 | 35.3 | (0,2,2) |
| 18.43 | 4.8137 | 2.0 | (2,1,1) |
| 19.56 | 4.5384 | 5.9 | (2,0,2) |
| 19.78 | 4.4884 | 21.3 | (1,2,2) |
| 21.49 | 4.1352 | 6.4 | (2,2,0) |
| 22.21 | 4.0026 | 36.6 | (2,2,1) |
| 22.32 | 3.9834 | 1.5 | (0,0,4) |
| 23.24 | 3.8279 | 25.3 | (2,0,3) |
| 23.42 | 3.7978 | 100.0 | (1,2,3) |
| 24.25 | 3.6702 | 2.7 | (2,2,2) |
| 25.85 | 3.4473 | 1.2 | (3,1,1) |
| 26.55 | 3.3575 | 7.0 | (0,2,4) |
| 27.42 | 3.2526 | 7.9 | (2,3,1) |
| 27.61 | 3.2306 | 61.1 | (2,0,4) |
| 27.77 | 3.2124 | 4.3 | (1,2,4) |
| 28.14 | 3.1706 | 29.1 | (3,2,0) |
| 28.61 | 3.1198 | 19.4 | (0,4,0) |
| 28.71 | 3.1097 | 60.4 | (3,2,1) |
能量属性
形成能/原子
-1.33744
eV/atom
能量/原子
-6.08101
eV/atom
凸包距离
0.3743
eV/atom
未修正能量
-5.7146
eV/atom
体积/原子
18.30
ų
c/a 比
1.4428
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
15.8853
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.007230
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
O · 0.533
元素家族
Metalloid-Nonmetal
溶质分数
0.467
间隙分数
0.200
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.4142
高熵判据（>1.0 视为高熵）
混合熵 ΔS
11.7575
J/mol·K
Ω 参数
3.5366
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
62.473%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9187
越小混合越稳定
VEC
4.267
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.114
kJ/mol 且负值为放热混合
熵归一化
0.7893
固溶体倾向
0
相趋势
IM
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-729099
参考引用
The crystal structure and related material properties of Rb2CdC2NClO8 were obtained from the Materials Project database (MP-ID: mp-729099, 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_Rb2CdC2NClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.04392600
_cell_length_b 12.47925600
_cell_length_c 15.93362200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CdC2NClO8
_chemical_formula_sum 'Rb16 Cd8 C16 N8 Cl8 O64'
_cell_volume 2195.97146217
_cell_formula_units_Z 8
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 0.94618400 0.35906000 0.88838300 1.0
Rb Rb1 1 0.55381600 0.85906000 0.11161700 1.0
Rb Rb2 1 0.44618400 0.64094000 0.61161700 1.0
Rb Rb3 1 0.05381600 0.14094000 0.38838300 1.0
Rb Rb4 1 0.05381600 0.64094000 0.11161700 1.0
Rb Rb5 1 0.44618400 0.14094000 0.88838300 1.0
Rb Rb6 1 0.55381600 0.35906000 0.38838300 1.0
Rb Rb7 1 0.94618400 0.85906000 0.61161700 1.0
Rb Rb8 1 0.96673600 0.83486200 0.88458400 1.0
Rb Rb9 1 0.53326400 0.33486200 0.11541600 1.0
Rb Rb10 1 0.46673600 0.16513800 0.61541600 1.0
Rb Rb11 1 0.03326400 0.66513800 0.38458400 1.0
Rb Rb12 1 0.03326400 0.16513800 0.11541600 1.0
Rb Rb13 1 0.46673600 0.66513800 0.88458400 1.0
Rb Rb14 1 0.53326400 0.83486200 0.38458400 1.0
Rb Rb15 1 0.96673600 0.33486200 0.61541600 1.0
Cd Cd16 1 0.15736000 0.56936300 0.75434100 1.0
Cd Cd17 1 0.34264000 0.06936300 0.24565900 1.0
Cd Cd18 1 0.65736000 0.43063700 0.74565900 1.0
Cd Cd19 1 0.84264000 0.93063700 0.25434100 1.0
Cd Cd20 1 0.84264000 0.43063700 0.24565900 1.0
Cd Cd21 1 0.65736000 0.93063700 0.75434100 1.0
Cd Cd22 1 0.34264000 0.56936300 0.25434100 1.0
Cd Cd23 1 0.15736000 0.06936300 0.74565900 1.0
C C24 1 0.37333400 0.39905300 0.76028000 1.0
C C25 1 0.12666600 0.89905300 0.23972000 1.0
C C26 1 0.87333400 0.60094700 0.73972000 1.0
C C27 1 0.62666600 0.10094700 0.26028000 1.0
C C28 1 0.62666600 0.60094700 0.23972000 1.0
C C29 1 0.87333400 0.10094700 0.76028000 1.0
C C30 1 0.12666600 0.39905300 0.26028000 1.0
C C31 1 0.37333400 0.89905300 0.73972000 1.0
C C32 1 0.25376000 0.82838800 0.74124000 1.0
C C33 1 0.24624000 0.32838800 0.25876000 1.0
C C34 1 0.75376000 0.17161200 0.75876000 1.0
C C35 1 0.74624000 0.67161200 0.24124000 1.0
C C36 1 0.74624000 0.17161200 0.25876000 1.0
C C37 1 0.75376000 0.67161200 0.74124000 1.0
C C38 1 0.24624000 0.82838800 0.24124000 1.0
C C39 1 0.25376000 0.32838800 0.75876000 1.0
N N40 1 0.24511800 0.32161900 0.00210500 1.0
N N41 1 0.25488200 0.82161900 0.99789500 1.0
N N42 1 0.74511800 0.67838100 0.49789500 1.0
N N43 1 0.75488200 0.17838100 0.50210500 1.0
N N44 1 0.75488200 0.67838100 0.99789500 1.0
N N45 1 0.74511800 0.17838100 0.00210500 1.0
N N46 1 0.25488200 0.32161900 0.50210500 1.0
N N47 1 0.24511800 0.82161900 0.49789500 1.0
Cl Cl48 1 0.14299000 0.58230100 0.91027500 1.0
Cl Cl49 1 0.35701000 0.08230100 0.08972500 1.0
Cl Cl50 1 0.64299000 0.41769900 0.58972500 1.0
Cl Cl51 1 0.85701000 0.91769900 0.41027500 1.0
Cl Cl52 1 0.85701000 0.41769900 0.08972500 1.0
Cl Cl53 1 0.64299000 0.91769900 0.91027500 1.0
Cl Cl54 1 0.35701000 0.58230100 0.41027500 1.0
Cl Cl55 1 0.14299000 0.08230100 0.58972500 1.0
O O56 1 0.97082300 0.65474700 0.73720600 1.0
O O57 1 0.52917700 0.15474700 0.26279400 1.0
O O58 1 0.47082300 0.34525300 0.76279400 1.0
O O59 1 0.02917700 0.84525300 0.23720600 1.0
O O60 1 0.02917700 0.34525300 0.26279400 1.0
O O61 1 0.47082300 0.84525300 0.73720600 1.0
O O62 1 0.52917700 0.65474700 0.23720600 1.0
O O63 1 0.97082300 0.15474700 0.76279400 1.0
O O64 1 0.27250900 0.72836900 0.74109800 1.0
O O65 1 0.22749100 0.22836900 0.25890200 1.0
O O66 1 0.77250900 0.27163100 0.75890200 1.0
O O67 1 0.72749100 0.77163100 0.24109800 1.0
O O68 1 0.72749100 0.27163100 0.25890200 1.0
O O69 1 0.77250900 0.77163100 0.74109800 1.0
O O70 1 0.22749100 0.72836900 0.24109800 1.0
O O71 1 0.27250900 0.22836900 0.75890200 1.0
O O72 1 0.15327700 0.37598900 0.75707800 1.0
O O73 1 0.34672300 0.87598900 0.24292200 1.0
O O74 1 0.65327700 0.62401100 0.74292200 1.0
O O75 1 0.84672300 0.12401100 0.25707800 1.0
O O76 1 0.84672300 0.62401100 0.24292200 1.0
O O77 1 0.65327700 0.12401100 0.75707800 1.0
O O78 1 0.34672300 0.37598900 0.25707800 1.0
O O79 1 0.15327700 0.87598900 0.74292200 1.0
O O80 1 0.36377000 0.49946900 0.75787800 1.0
O O81 1 0.13623000 0.99946900 0.24212200 1.0
O O82 1 0.86377000 0.50053100 0.74212200 1.0
O O83 1 0.63623000 0.00053100 0.25787800 1.0
O O84 1 0.63623000 0.50053100 0.24212200 1.0
O O85 1 0.86377000 0.00053100 0.75787800 1.0
O O86 1 0.13623000 0.49946900 0.25787800 1.0
O O87 1 0.36377000 0.99946900 0.74212200 1.0
O O88 1 0.15351300 0.54436600 0.61817500 1.0
O O89 1 0.34648700 0.04436600 0.38182500 1.0
O O90 1 0.65351300 0.45563400 0.88182500 1.0
O O91 1 0.84648700 0.95563400 0.11817500 1.0
O O92 1 0.84648700 0.45563400 0.38182500 1.0
O O93 1 0.65351300 0.95563400 0.61817500 1.0
O O94 1 0.34648700 0.54436600 0.11817500 1.0
O O95 1 0.15351300 0.04436600 0.88182500 1.0
O O96 1 0.21412000 0.36343600 0.07101300 1.0
O O97 1 0.28588000 0.86343600 0.92898700 1.0
O O98 1 0.71412000 0.63656400 0.42898700 1.0
O O99 1 0.78588000 0.13656400 0.57101300 1.0
O O100 1 0.78588000 0.63656400 0.92898700 1.0
O O101 1 0.71412000 0.13656400 0.07101300 1.0
O O102 1 0.28588000 0.36343600 0.57101300 1.0
O O103 1 0.21412000 0.86343600 0.42898700 1.0
O O104 1 0.34906100 0.33758000 0.97211200 1.0
O O105 1 0.15093900 0.83758000 0.02788800 1.0
O O106 1 0.84906100 0.66242000 0.52788800 1.0
O O107 1 0.65093900 0.16242000 0.47211200 1.0
O O108 1 0.65093900 0.66242000 0.02788800 1.0
O O109 1 0.84906100 0.16242000 0.97211200 1.0
O O110 1 0.15093900 0.33758000 0.47211200 1.0
O O111 1 0.34906100 0.83758000 0.52788800 1.0
O O112 1 0.17033600 0.26176800 0.96358900 1.0
O O113 1 0.32966400 0.76176800 0.03641100 1.0
O O114 1 0.67033600 0.73823200 0.53641100 1.0
O O115 1 0.82966400 0.23823200 0.46358900 1.0
O O116 1 0.82966400 0.73823200 0.03641100 1.0
O O117 1 0.67033600 0.23823200 0.96358900 1.0
O O118 1 0.32966400 0.26176800 0.46358900 1.0
O O119 1 0.17033600 0.76176800 0.53641100 1.0
