AlC8BrO5
高熵材料 HEAMP-ID: mp-1196181 · 空间群: I4_1/amd (#141)
基础信息
化学式
AlC8BrO5
MP-ID
mp-1196181
元素数
4
位点数
120
密度
1.5419
g/cm³
体积
2,437.97
ų
晶胞参数 a
16.3250
Å
晶胞参数 b
16.3250
Å
晶胞参数 c
16.3250
Å
α 角
95.51
°
β 角
95.51
°
γ 角
143.89
°
空间群
I4_1/amd
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.52393
eV/atom
能量/原子
-7.45528
eV/atom
凸包距离
0.6992
eV/atom
未修正能量
-7.2263
eV/atom
体积/原子
20.32
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
Yes
总磁矩
5.1924
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.002130
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
C · 0.533
元素家族
Metalloid-Nonmetal
溶质分数
0.467
间隙分数
0.533
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0625
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.8339
J/mol·K
Ω 参数
4.1483
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
28.033%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5156
越小混合越稳定
VEC
4.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.551
kJ/mol 且负值为放热混合
熵归一化
0.7665
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-1196181
参考引用
The crystal structure and related material properties of AlC8BrO5 were obtained from the Materials Project database (MP-ID: mp-1196181, 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_AlC8BrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.32501636
_cell_length_b 16.32501636
_cell_length_c 16.32501636
_cell_angle_alpha 95.51320070
_cell_angle_beta 95.51320070
_cell_angle_gamma 143.88638283
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlC8BrO5
_chemical_formula_sum 'Al8 C64 Br8 O40'
_cell_volume 2437.97145839
_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
Al Al0 1 0.62500000 0.19094600 0.06594600 1.0
Al Al1 1 0.62500000 0.55905400 0.43405400 1.0
Al Al2 1 0.44094600 0.37500000 0.56594600 1.0
Al Al3 1 0.44094600 0.87500000 0.06594600 1.0
Al Al4 1 0.12500000 0.19094600 0.56594600 1.0
Al Al5 1 0.12500000 0.55905400 0.93405400 1.0
Al Al6 1 0.80905400 0.37500000 0.93405400 1.0
Al Al7 1 0.80905400 0.87500000 0.43405400 1.0
C C8 1 0.44102500 0.02854100 0.17744500 1.0
C C9 1 0.44102500 0.26358000 0.41248400 1.0
C C10 1 0.27854100 0.19102500 0.67744500 1.0
C C11 1 0.27854100 0.60109700 0.08751600 1.0
C C12 1 0.85109700 0.02854100 0.58751600 1.0
C C13 1 0.85109700 0.26358000 0.82255500 1.0
C C14 1 0.51358000 0.19102500 0.91248400 1.0
C C15 1 0.51358000 0.60109700 0.32255500 1.0
C C16 1 0.80897500 0.72145900 0.32255500 1.0
C C17 1 0.80897500 0.48642000 0.08751600 1.0
C C18 1 0.97145900 0.55897500 0.82255500 1.0
C C19 1 0.97145900 0.14890300 0.41248400 1.0
C C20 1 0.39890300 0.72145900 0.91248400 1.0
C C21 1 0.39890300 0.48642000 0.67744500 1.0
C C22 1 0.73642000 0.55897500 0.58751600 1.0
C C23 1 0.73642000 0.14890300 0.17744500 1.0
C C24 1 0.38873700 0.02777700 0.24843700 1.0
C C25 1 0.38873700 0.14030000 0.36096000 1.0
C C26 1 0.27777700 0.13873700 0.74843700 1.0
C C27 1 0.27777700 0.52934000 0.13904000 1.0
C C28 1 0.77934000 0.02777700 0.63904000 1.0
C C29 1 0.77934000 0.14030000 0.75156300 1.0
C C30 1 0.39030000 0.13873700 0.86096000 1.0
C C31 1 0.39030000 0.52934000 0.25156300 1.0
C C32 1 0.86126300 0.72222300 0.25156300 1.0
C C33 1 0.86126300 0.60970000 0.13904000 1.0
C C34 1 0.97222300 0.61126300 0.75156300 1.0
C C35 1 0.97222300 0.22066000 0.36096000 1.0
C C36 1 0.47066000 0.72222300 0.86096000 1.0
C C37 1 0.47066000 0.60970000 0.74843700 1.0
C C38 1 0.85970000 0.61126300 0.63904000 1.0
C C39 1 0.85970000 0.22066000 0.24843700 1.0
C C40 1 0.43518100 0.14262500 0.29255600 1.0
C C41 1 0.39262500 0.18518100 0.79255600 1.0
C C42 1 0.39262500 0.60006900 0.20744400 1.0
C C43 1 0.85006900 0.14262500 0.70744400 1.0
C C44 1 0.81481900 0.60737500 0.20744400 1.0
C C45 1 0.85737500 0.56481900 0.70744400 1.0
C C46 1 0.85737500 0.14993100 0.29255600 1.0
C C47 1 0.39993100 0.60737500 0.79255600 1.0
C C48 1 0.29043100 0.91945900 0.28553100 1.0
C C49 1 0.29043100 0.00490000 0.37097200 1.0
C C50 1 0.16945900 0.04043100 0.78553100 1.0
C C51 1 0.16945900 0.38392800 0.12902800 1.0
C C52 1 0.63392800 0.91945900 0.62902800 1.0
C C53 1 0.63392800 0.00490000 0.71446900 1.0
C C54 1 0.25490000 0.04043100 0.87097200 1.0
C C55 1 0.25490000 0.38392800 0.21446900 1.0
C C56 1 0.95956900 0.83054100 0.21446900 1.0
C C57 1 0.95956900 0.74510000 0.12902800 1.0
C C58 1 0.08054100 0.70956900 0.71446900 1.0
C C59 1 0.08054100 0.36607200 0.37097200 1.0
C C60 1 0.61607200 0.83054100 0.87097200 1.0
C C61 1 0.61607200 0.74510000 0.78553100 1.0
C C62 1 0.99510000 0.70956900 0.62902800 1.0
C C63 1 0.99510000 0.36607200 0.28553100 1.0
C C64 1 0.21653300 0.87250000 0.34403300 1.0
C C65 1 0.12250000 0.96653200 0.84403300 1.0
C C66 1 0.12250000 0.27846700 0.15596700 1.0
C C67 1 0.52846700 0.87250000 0.65596700 1.0
C C68 1 0.03346700 0.87750000 0.15596700 1.0
C C69 1 0.12750000 0.78346700 0.65596700 1.0
C C70 1 0.12750000 0.47153300 0.34403300 1.0
C C71 1 0.72153300 0.87750000 0.84403300 1.0
Br Br72 1 0.06721100 0.69591500 0.37129500 1.0
Br Br73 1 0.94591500 0.81721100 0.87129500 1.0
Br Br74 1 0.94591500 0.07462000 0.12870500 1.0
Br Br75 1 0.32462000 0.69591500 0.62870500 1.0
Br Br76 1 0.18278900 0.05408500 0.12870500 1.0
Br Br77 1 0.30408500 0.93278900 0.62870500 1.0
Br Br78 1 0.30408500 0.67538000 0.37129500 1.0
Br Br79 1 0.92538000 0.05408500 0.87129500 1.0
O O80 1 0.50733400 0.00733400 0.01466800 1.0
O O81 1 0.50733400 0.49266600 0.50000000 1.0
O O82 1 0.25733400 0.25733400 0.51466800 1.0
O O83 1 0.25733400 0.74266600 0.00000000 1.0
O O84 1 0.99266600 0.00733400 0.50000000 1.0
O O85 1 0.99266600 0.49266600 0.98533200 1.0
O O86 1 0.74266600 0.25733400 0.00000000 1.0
O O87 1 0.74266600 0.74266600 0.48533200 1.0
O O88 1 0.50785100 0.12946500 0.14306200 1.0
O O89 1 0.50785100 0.36478900 0.37838600 1.0
O O90 1 0.37946500 0.25785100 0.64306200 1.0
O O91 1 0.37946500 0.73640300 0.12161400 1.0
O O92 1 0.98640300 0.12946500 0.62161400 1.0
O O93 1 0.98640300 0.36478900 0.85693800 1.0
O O94 1 0.61478900 0.25785100 0.87838600 1.0
O O95 1 0.61478900 0.73640300 0.35693800 1.0
O O96 1 0.74214900 0.62053500 0.35693800 1.0
O O97 1 0.74214900 0.38521100 0.12161400 1.0
O O98 1 0.87053500 0.49214900 0.85693800 1.0
O O99 1 0.87053500 0.01359700 0.37838600 1.0
O O100 1 0.26359700 0.62053500 0.87838600 1.0
O O101 1 0.26359700 0.38521100 0.64306200 1.0
O O102 1 0.63521100 0.49214900 0.62161400 1.0
O O103 1 0.63521100 0.01359700 0.14306200 1.0
O O104 1 0.41609100 0.93150000 0.16143700 1.0
O O105 1 0.41609100 0.25465400 0.48459100 1.0
O O106 1 0.18150000 0.16609100 0.66143700 1.0
O O107 1 0.18150000 0.52006300 0.01540900 1.0
O O108 1 0.77006300 0.93150000 0.51540900 1.0
O O109 1 0.77006300 0.25465400 0.83856300 1.0
O O110 1 0.50465400 0.16609100 0.98459100 1.0
O O111 1 0.50465400 0.52006300 0.33856300 1.0
O O112 1 0.83390900 0.81850000 0.33856300 1.0
O O113 1 0.83390900 0.49534600 0.01540900 1.0
O O114 1 0.06850000 0.58390900 0.83856300 1.0
O O115 1 0.06850000 0.22993700 0.48459100 1.0
O O116 1 0.47993700 0.81850000 0.98459100 1.0
O O117 1 0.47993700 0.49534600 0.66143700 1.0
O O118 1 0.74534600 0.58390900 0.51540900 1.0
O O119 1 0.74534600 0.22993700 0.16143700 1.0
