基础信息
化学式
Ca6Al7O16
MP-ID
mp-721592
元素数
3
位点数
58
密度
2.6316
g/cm³
体积
864.89
ų
晶胞参数 a
10.3958
Å
晶胞参数 b
10.3959
Å
晶胞参数 c
10.3959
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43d
点群
-43m
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
堆积分数
0.6802
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 |
|---|---|---|---|
| 18.10 | 4.9007 | 50.0 | (1,1,-2) |
| 18.10 | 4.9007 | 50.0 | (0,2,-1) |
| 18.10 | 4.9007 | 50.0 | (0,1,-2) |
| 18.10 | 4.9007 | 50.0 | (1,-2,1) |
| 18.10 | 4.9007 | 100.0 | (2,0,-1) |
| 18.10 | 4.9006 | 100.0 | (1,1,0) |
| 18.10 | 4.9006 | 100.0 | (2,-1,0) |
| 18.10 | 4.9006 | 50.0 | (1,0,1) |
| 18.10 | 4.9006 | 50.0 | (0,1,1) |
| 20.93 | 4.2441 | 4.0 | (0,2,-2) |
| 20.93 | 4.2441 | 4.0 | (2,0,-2) |
| 20.93 | 4.2441 | 4.0 | (0,2,0) |
| 20.93 | 4.2441 | 8.1 | (2,0,0) |
| 20.93 | 4.2441 | 4.0 | (2,-2,0) |
| 23.43 | 3.7961 | 4.6 | (1,2,-2) |
| 23.43 | 3.7961 | 4.6 | (2,1,-2) |
| 23.43 | 3.7960 | 4.6 | (1,2,-1) |
| 23.43 | 3.7960 | 4.6 | (1,-2,2) |
| 23.43 | 3.7960 | 4.6 | (2,1,-1) |
| 23.44 | 3.7960 | 4.6 | (1,-1,2) |
| 23.44 | 3.7960 | 4.6 | (2,-2,1) |
| 23.44 | 3.7960 | 4.6 | (2,-1,-2) |
| 23.44 | 3.7960 | 4.6 | (2,-1,1) |
| 23.44 | 3.7960 | 4.6 | (1,-1,-2) |
能量属性
形成能/原子
-3.40962
eV/atom
能量/原子
-7.45858
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-9.6802
eV/atom
体积/原子
14.91
ų
c/a 比
1.0000
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
0.0000
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
O · 0.552
元素家族
N/A
溶质分数
0.448
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.541
家族
O-rich Multi-Component
基质元素
O · 0.552
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-721592
参考引用
The crystal structure and related material properties of Ca6Al7O16 were obtained from the Materials Project database (MP-ID: mp-721592, 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_Ca6Al7O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39584428
_cell_length_b 10.39587524
_cell_length_c 10.39591876
_cell_angle_alpha 109.47190545
_cell_angle_beta 109.47144534
_cell_angle_gamma 109.47073017
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6Al7O16
_chemical_formula_sum 'Ca12 Al14 O32'
_cell_volume 864.88738893
_cell_formula_units_Z 2
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
Ca Ca0 1 0.63868546 0.24999250 0.88867979 1.0
Ca Ca1 1 0.86131728 0.75000350 0.61132363 1.0
Ca Ca2 1 0.38868768 0.75000049 0.13868702 1.0
Ca Ca3 1 0.11131546 0.25000055 0.36131936 1.0
Ca Ca4 1 0.88868270 0.63868779 0.24999773 1.0
Ca Ca5 1 0.61131749 0.86131829 0.74999708 1.0
Ca Ca6 1 0.13868570 0.38868182 0.74999638 1.0
Ca Ca7 1 0.36131855 0.11131854 0.24999807 1.0
Ca Ca8 1 0.24999936 0.88868062 0.63868361 1.0
Ca Ca9 1 0.74999868 0.61131819 0.86132102 1.0
Ca Ca10 1 0.74999187 0.13868749 0.38868341 1.0
Ca Ca11 1 0.25000268 0.36131373 0.11131913 1.0
Al Al12 1 0.37500709 0.25000612 0.62500866 1.0
Al Al13 1 0.12498800 0.74996536 0.87499930 1.0
Al Al14 1 0.62501983 0.37502620 0.24999700 1.0
Al Al15 1 0.87502617 0.12502238 0.74999654 1.0
Al Al16 1 0.24996985 0.62496992 0.37497307 1.0
Al Al17 1 0.75001580 0.87503457 0.12501929 1.0
Al Al18 1 0.49999241 0.00000973 0.03426230 1.0
Al Al19 1 0.03426848 0.49999563 0.00000343 1.0
Al Al20 1 0.00001051 0.03427315 0.50000306 1.0
Al Al21 1 0.46573800 0.46572718 0.46573389 1.0
Al Al22 1 0.53427031 0.50001469 0.00000254 1.0
Al Al23 1 0.49999932 -0.00001338 0.53425579 1.0
Al Al24 1 0.00000067 0.53426526 0.50000667 1.0
Al Al25 1 0.96573928 0.96574182 0.96574038 1.0
O O26 1 0.49999856 -0.00000350 0.86802184 1.0
O O27 1 0.86801735 0.49999871 0.00000062 1.0
O O28 1 -0.00000573 0.86801530 0.50000033 1.0
O O29 1 0.63197397 0.63197183 0.63197849 1.0
O O30 1 0.36801715 0.49999353 -0.00000101 1.0
O O31 1 0.49999193 -0.00000174 0.36802303 1.0
O O32 1 0.99999646 0.36802062 0.49999976 1.0
O O33 1 0.13196807 0.13197562 0.13197986 1.0
O O34 1 0.40920314 0.09454120 0.61451666 1.0
O O35 1 0.51997427 0.40545202 0.81465714 1.0
O O36 1 0.09079831 0.70531090 0.68535617 1.0
O O37 1 0.98002910 0.79468329 0.88548755 1.0
O O38 1 0.11451753 0.59453128 0.90920065 1.0
O O39 1 0.31464187 0.90543739 0.01996212 1.0
O O40 1 0.18535619 0.20531564 0.59080274 1.0
O O41 1 0.38548096 0.29468224 0.48003399 1.0
O O42 1 0.61451719 0.40919770 0.09453645 1.0
O O43 1 0.81465646 0.51998004 0.40545262 1.0
O O44 1 0.68534847 0.09079641 0.70530680 1.0
O O45 1 0.88548880 0.98003981 0.79469152 1.0
O O46 1 0.90919884 0.11452010 0.59454110 1.0
O O47 1 0.01997428 0.31465030 0.90544920 1.0
O O48 1 0.59079904 0.18535703 0.20531132 1.0
O O49 1 0.48003970 0.38548678 0.29468794 1.0
O O50 1 0.09453570 0.61451128 0.40919832 1.0
O O51 1 0.40543493 0.81463746 0.51995253 1.0
O O52 1 0.70531494 0.68536821 0.09080421 1.0
O O53 1 0.79468983 0.88548657 0.98003266 1.0
O O54 1 0.59454094 0.90920510 0.11451811 1.0
O O55 1 0.90545481 0.01998086 0.31466084 1.0
O O56 1 0.20531620 0.59079738 0.18534862 1.0
O O57 1 0.29468111 0.48002054 0.38548066 1.0
