Ca6TiAl5Si6(O5F)5
高熵材料 HEAMP-ID: mp-695616 · 空间群: P1 (#1)
基础信息
化学式
Ca6TiAl5Si6(O5F)5
MP-ID
mp-695616
元素数
6
位点数
96
密度
3.3354
g/cm³
体积
1,082.07
ų
晶胞参数 a
5.4049
Å
晶胞参数 b
5.4073
Å
晶胞参数 c
38.5068
Å
α 角
91.66
°
β 角
91.67
°
γ 角
105.72
°
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 |
|---|---|---|---|
| 2.30 | 38.4622 | 14.0 | (0,0,1) |
| 4.59 | 19.2311 | 1.4 | (0,0,2) |
| 18.16 | 4.8853 | 4.9 | (0,1,-3) |
| 18.16 | 4.8838 | 4.9 | (1,0,-3) |
| 27.52 | 3.2417 | 64.5 | (0,1,9) |
| 27.52 | 3.2408 | 64.9 | (1,0,9) |
| 27.83 | 3.2052 | 19.9 | (0,0,12) |
| 30.15 | 2.9643 | 100.0 | (1,1,-6) |
| 31.37 | 2.8512 | 26.3 | (1,1,6) |
| 34.69 | 2.5857 | 39.0 | (1,-2,3) |
| 34.70 | 2.5850 | 38.9 | (2,-1,-3) |
| 34.88 | 2.5720 | 23.1 | (1,-1,-12) |
| 34.89 | 2.5716 | 22.9 | (1,-1,12) |
| 36.79 | 2.4427 | 2.5 | (0,2,-6) |
| 36.81 | 2.4419 | 2.5 | (2,0,-6) |
| 39.78 | 2.2657 | 10.3 | (0,1,15) |
| 39.79 | 2.2654 | 10.3 | (1,0,15) |
| 39.91 | 2.2590 | 19.5 | (1,-2,9) |
| 39.91 | 2.2588 | 19.4 | (2,-1,-9) |
| 40.63 | 2.2206 | 10.4 | (1,-2,-9) |
| 40.65 | 2.2197 | 10.4 | (2,-1,9) |
| 43.17 | 2.0956 | 10.0 | (1,2,-3) |
| 43.18 | 2.0952 | 10.2 | (2,1,-3) |
| 43.85 | 2.0646 | 7.8 | (1,2,3) |
能量属性
形成能/原子
-3.53354
eV/atom
能量/原子
-7.79356
eV/atom
凸包距离
0.0255
eV/atom
未修正能量
-7.3876
eV/atom
体积/原子
11.27
ų
c/a 比
7.1244
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
0.0002
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 · 0.521
元素家族
Metalloid-Nonmetal
溶质分数
0.479
间隙分数
0.125
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.4115
高熵判据（>1.0 视为高熵）
混合熵 ΔS
11.7349
J/mol·K
Ω 参数
0.4341
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.429%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0219
越小混合越稳定
VEC
3.750
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-14.114
kJ/mol 且负值为放热混合
熵归一化
0.7878
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-695616
参考引用
The crystal structure and related material properties of Ca6TiAl5Si6(O5F)5 were obtained from the Materials Project database (MP-ID: mp-695616, 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_Ca6TiAl5Si6(O5F)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40492700
_cell_length_b 5.40725788
_cell_length_c 38.50679381
_cell_angle_alpha 91.65765246
_cell_angle_beta 91.67164256
_cell_angle_gamma 105.71598908
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6TiAl5Si6(O5F)5
_chemical_formula_sum 'Ca12 Ti2 Al10 Si12 O50 F10'
_cell_volume 1082.06714693
_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 0.95555800 0.28460200 0.04346200 1.0
Ca Ca1 1 0.46406300 0.79033500 0.20916900 1.0
Ca Ca2 1 0.96270000 0.28943400 0.37543600 1.0
Ca Ca3 1 0.46259400 0.78934800 0.54205200 1.0
Ca Ca4 1 0.54078400 0.21414200 0.12662100 1.0
Ca Ca5 1 0.96159600 0.28837700 0.70823800 1.0
Ca Ca6 1 0.03951300 0.71292100 0.29218100 1.0
Ca Ca7 1 0.46009600 0.79216800 0.87188100 1.0
Ca Ca8 1 0.53935100 0.21262000 0.45873200 1.0
Ca Ca9 1 0.03921900 0.71260500 0.62531800 1.0
Ca Ca10 1 0.53885600 0.21190500 0.79080900 1.0
Ca Ca11 1 0.03065700 0.70235700 0.95588300 1.0
Ti Ti12 1 0.24960200 0.24084800 0.91276800 1.0
Ti Ti13 1 0.47887400 0.49563000 0.99747900 1.0
Al Al14 1 0.75136400 0.74795300 0.08497200 1.0
Al Al15 1 0.00156300 0.00082100 0.16740600 1.0
Al Al16 1 0.25031700 0.25060600 0.25033900 1.0
Al Al17 1 0.50016300 0.49988000 0.33347500 1.0
Al Al18 1 0.74971300 0.74998500 0.41672200 1.0
Al Al19 1 0.99988400 0.99965900 0.50002200 1.0
Al Al20 1 0.24956000 0.24980000 0.58329600 1.0
Al Al21 1 0.49965500 0.49960500 0.66648600 1.0
Al Al22 1 0.74959600 0.74990600 0.74945200 1.0
Al Al23 1 0.00656700 0.00102900 0.83259100 1.0
Si Si24 1 0.19063600 0.56239400 0.12625500 1.0
Si Si25 1 0.68889300 0.06183200 0.29183400 1.0
Si Si26 1 0.18859900 0.56154700 0.45834300 1.0
Si Si27 1 0.30960400 0.93658800 0.04489000 1.0
Si Si28 1 0.68846900 0.06148400 0.62487000 1.0
Si Si29 1 0.81262300 0.43957300 0.20874500 1.0
Si Si30 1 0.18790400 0.56034900 0.79011400 1.0
Si Si31 1 0.31158200 0.93866100 0.37500800 1.0
Si Si32 1 0.68926600 0.06019800 0.95903400 1.0
Si Si33 1 0.81150100 0.43857100 0.54161500 1.0
Si Si34 1 0.31105700 0.93820300 0.70798000 1.0
Si Si35 1 0.81300200 0.44191600 0.87200600 1.0
O O36 1 0.30598100 0.16525300 0.01746800 1.0
O O37 1 0.91324500 0.50387800 0.10361400 1.0
O O38 1 0.80937700 0.67717200 0.18287400 1.0
O O39 1 0.42661100 0.55908500 0.10006300 1.0
O O40 1 0.24855300 0.83948500 0.14873700 1.0
O O41 1 0.41239400 0.00431100 0.26893000 1.0
O O42 1 0.24428900 0.66149800 0.02207800 1.0
O O43 1 0.30828500 0.17651700 0.34914500 1.0
O O44 1 0.07684600 0.94941200 0.07055200 1.0
O O45 1 0.92651700 0.05856200 0.26590200 1.0
O O46 1 0.74635400 0.33831900 0.31461000 1.0
O O47 1 0.91214200 0.50398500 0.43538100 1.0
O O48 1 0.59023800 0.99630400 0.06611100 1.0
O O49 1 0.75506600 0.16329000 0.18587700 1.0
O O50 1 0.80820200 0.67650700 0.51576500 1.0
O O51 1 0.57369900 0.44172900 0.23443500 1.0
O O52 1 0.42651600 0.55825200 0.43244100 1.0
O O53 1 0.19416800 0.32443700 0.15184400 1.0
O O54 1 0.24596900 0.83799200 0.48113600 1.0
O O55 1 0.41193800 0.00379400 0.60194800 1.0
O O56 1 0.08918800 0.49707100 0.23151700 1.0
O O57 1 0.25399000 0.66231200 0.35208900 1.0
O O58 1 0.30816300 0.17636000 0.68217600 1.0
O O59 1 0.07292000 0.94102300 0.40076000 1.0
O O60 1 0.92646200 0.05807500 0.59900900 1.0
O O61 1 0.69126300 0.82312100 0.31752300 1.0
O O62 1 0.74591300 0.33795500 0.64762600 1.0
O O63 1 0.91088200 0.50175700 0.76754800 1.0
O O64 1 0.58813800 0.99600900 0.39782900 1.0
O O65 1 0.75388200 0.16222400 0.51868700 1.0
O O66 1 0.79837800 0.67151200 0.84598100 1.0
O O67 1 0.57289500 0.44094000 0.56737900 1.0
O O68 1 0.42542500 0.55504600 0.76446100 1.0
O O69 1 0.19097100 0.32292800 0.48405800 1.0
O O70 1 0.24662000 0.83724100 0.81265400 1.0
O O71 1 0.41092700 0.99414600 0.93748000 1.0
O O72 1 0.08804700 0.49591700 0.56443600 1.0
O O73 1 0.25332300 0.66182600 0.68509400 1.0
O O74 1 0.19283600 0.05323500 0.87363100 1.0
O O75 1 0.07296900 0.94108200 0.73375200 1.0
O O76 1 0.91080200 0.04861800 0.93149400 1.0
O O77 1 0.69085500 0.82319100 0.65062300 1.0
O O78 1 0.75524500 0.33788300 0.98137700 1.0
O O79 1 0.58750400 0.99569200 0.73079100 1.0
O O80 1 0.75038900 0.16161800 0.85074000 1.0
O O81 1 0.59321100 0.45204200 0.90092000 1.0
O O82 1 0.30146800 0.44932200 0.95843200 1.0
O O83 1 0.19027400 0.32593400 0.81642400 1.0
O O84 1 0.08809400 0.50647800 0.89518000 1.0
O O85 1 0.70639300 0.83805800 0.98681800 1.0
F F86 1 0.70343200 0.55933200 0.04419300 1.0
F F87 1 0.19392500 0.05685500 0.20881900 1.0
F F88 1 0.80653200 0.94376800 0.12608000 1.0
F F89 1 0.69310400 0.55662800 0.37499100 1.0
F F90 1 0.30686200 0.44340600 0.29179800 1.0
F F91 1 0.19306200 0.05661900 0.54155900 1.0
F F92 1 0.80663000 0.94311500 0.45827000 1.0
F F93 1 0.69402900 0.55741100 0.70769200 1.0
F F94 1 0.30645800 0.44303200 0.62480800 1.0
F F95 1 0.80716900 0.94358800 0.79090600 1.0
