基础信息
化学式
Ho6Ti4Al43
MP-ID
mp-1212360
元素数
3
位点数
106
密度
4.2056
g/cm³
体积
1,848.82
ų
晶胞参数 a
10.9691
Å
晶胞参数 b
10.9691
Å
晶胞参数 c
17.7428
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mcm
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
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 |
|---|---|---|---|
| 9.31 | 9.4995 | 29.9 | (1,0,-1,0) |
| 9.97 | 8.8714 | 7.3 | (0,0,0,2) |
| 13.66 | 6.4837 | 4.4 | (1,0,-1,2) |
| 16.16 | 5.4846 | 13.3 | (2,-1,-1,0) |
| 16.92 | 5.2399 | 15.3 | (2,-1,-1,1) |
| 18.68 | 4.7498 | 100.0 | (2,0,-2,0) |
| 20.02 | 4.4357 | 12.2 | (0,0,0,4) |
| 21.22 | 4.1874 | 30.4 | (2,0,-2,2) |
| 22.10 | 4.0215 | 2.2 | (2,-1,-1,3) |
| 22.12 | 4.0191 | 17.4 | (1,0,-1,4) |
| 24.80 | 3.5905 | 13.2 | (3,-1,-2,0) |
| 25.31 | 3.5192 | 1.6 | (3,-1,-2,1) |
| 25.83 | 3.4489 | 8.4 | (2,-1,-1,4) |
| 27.51 | 3.2419 | 62.4 | (2,0,-2,4) |
| 28.18 | 3.1665 | 3.4 | (3,0,-3,0) |
| 29.09 | 3.0692 | 15.0 | (3,-1,-2,3) |
| 29.99 | 2.9793 | 1.6 | (2,-1,-1,5) |
| 30.22 | 2.9571 | 9.8 | (0,0,0,6) |
| 31.69 | 2.8235 | 5.0 | (1,0,-1,6) |
| 32.07 | 2.7908 | 7.4 | (3,-1,-2,4) |
| 32.07 | 2.7908 | 3.7 | (2,1,-3,4) |
| 32.65 | 2.7423 | 34.1 | (4,-2,-2,0) |
| 34.03 | 2.6347 | 10.2 | (4,-1,-3,0) |
| 34.22 | 2.6200 | 8.4 | (4,-2,-2,2) |
能量属性
形成能/原子
-0.36130
eV/atom
能量/原子
-10.52204
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-10.5220
eV/atom
体积/原子
17.44
ų
c/a 比
1.6175
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
Al · 0.811
元素家族
N/A
溶质分数
0.189
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.800
家族
Al-based Alloy
基质元素
Al · 0.811
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-1212360
参考引用
The crystal structure and related material properties of Ho6Ti4Al43 were obtained from the Materials Project database (MP-ID: mp-1212360, 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_Ho6Ti4Al43
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96912071
_cell_length_b 10.96912078
_cell_length_c 17.74277224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000263
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho6Ti4Al43
_chemical_formula_sum 'Ho12 Ti8 Al86'
_cell_volume 1848.82468952
_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
Ho Ho0 1 0.52993923 0.99999994 0.59653885 1.0
Ho Ho1 1 0.47006077 0.00000006 0.40346115 1.0
Ho Ho2 1 1.00000000 0.52994023 0.59653902 1.0
Ho Ho3 1 0.47006077 0.00000006 0.09653885 1.0
Ho Ho4 1 1.00000000 0.52994023 0.90346098 1.0
Ho Ho5 1 0.00000000 0.47005977 0.40346098 1.0
Ho Ho6 1 0.52993923 0.99999994 0.90346115 1.0
Ho Ho7 1 0.00000000 0.47005977 0.09653902 1.0
Ho Ho8 1 0.47006077 0.47006071 0.59653885 1.0
Ho Ho9 1 0.52993923 0.52993929 0.40346115 1.0
Ho Ho10 1 0.52993923 0.52993929 0.09653885 1.0
Ho Ho11 1 0.47006077 0.47006071 0.90346115 1.0
Ti Ti12 1 -0.00000000 -0.00000000 0.50000000 1.0
Ti Ti13 1 -0.00000000 -0.00000000 -0.00000000 1.0
Ti Ti14 1 0.72703961 0.99999996 0.75000000 1.0
Ti Ti15 1 0.27296039 0.00000004 0.25000000 1.0
Ti Ti16 1 1.00000000 0.72704021 0.75000000 1.0
Ti Ti17 1 0.00000000 0.27295979 0.25000000 1.0
Ti Ti18 1 0.27296039 0.27296035 0.75000000 1.0
Ti Ti19 1 0.72703961 0.72703965 0.25000000 1.0
Al Al20 1 0.15180408 0.59740892 0.75000000 1.0
Al Al21 1 0.84819592 0.40259108 0.25000000 1.0
Al Al22 1 0.40259130 0.55439543 0.75000000 1.0
Al Al23 1 0.59740870 0.15180413 0.75000000 1.0
Al Al24 1 0.59740870 0.44560457 0.25000000 1.0
Al Al25 1 0.40259130 0.84819587 0.25000000 1.0
Al Al26 1 0.44560453 0.84819581 0.75000000 1.0
Al Al27 1 0.55439547 0.40259128 0.75000000 1.0
Al Al28 1 0.55439547 0.15180419 0.25000000 1.0
Al Al29 1 0.44560453 0.59740872 0.25000000 1.0
Al Al30 1 0.84819592 0.44560484 0.75000000 1.0
Al Al31 1 0.15180408 0.55439516 0.25000000 1.0
Al Al32 1 0.15601086 0.00000011 0.11662950 1.0
Al Al33 1 0.84398914 0.99999989 0.88337050 1.0
Al Al34 1 1.00000000 0.15601078 0.11662959 1.0
Al Al35 1 0.84398914 0.99999989 0.61662950 1.0
Al Al36 1 1.00000000 0.15601078 0.38337041 1.0
Al Al37 1 0.00000000 0.84398922 0.88337041 1.0
Al Al38 1 0.15601086 0.00000011 0.38337050 1.0
Al Al39 1 0.00000000 0.84398922 0.61662959 1.0
Al Al40 1 0.84398914 0.84398925 0.11662950 1.0
Al Al41 1 0.15601086 0.15601075 0.88337050 1.0
Al Al42 1 0.15601086 0.15601075 0.61662950 1.0
Al Al43 1 0.84398914 0.84398925 0.38337050 1.0
Al Al44 1 0.24763577 0.49527229 0.50000001 1.0
Al Al45 1 0.75236423 0.50472771 0.49999999 1.0
Al Al46 1 0.50472772 0.75236436 0.50000000 1.0
Al Al47 1 0.75236423 0.50472771 0.00000001 1.0
Al Al48 1 0.49527228 0.24763564 -0.00000000 1.0
Al Al49 1 0.49527228 0.24763564 0.50000000 1.0
Al Al50 1 0.24763577 0.49527229 0.99999999 1.0
Al Al51 1 0.50472772 0.75236436 -0.00000000 1.0
Al Al52 1 0.24763577 0.75236448 0.49999999 1.0
Al Al53 1 0.75236423 0.24763552 0.50000001 1.0
Al Al54 1 0.75236423 0.24763552 0.99999999 1.0
Al Al55 1 0.24763577 0.75236448 0.00000001 1.0
Al Al56 1 0.14666023 0.99999988 0.75000000 1.0
Al Al57 1 0.85333877 0.00000012 0.25000000 1.0
Al Al58 1 1.00000000 0.14666019 0.75000000 1.0
Al Al59 1 0.00000000 0.85333881 0.25000000 1.0
Al Al60 1 0.85333877 0.85333865 0.75000000 1.0
Al Al61 1 0.14666023 0.14666035 0.25000000 1.0
Al Al62 1 0.33333316 0.66666717 0.62563404 1.0
Al Al63 1 0.66666684 0.33333283 0.37436596 1.0
Al Al64 1 0.66666684 0.33333283 0.12563404 1.0
Al Al65 1 0.66666684 0.33333301 0.87436596 1.0
Al Al66 1 0.33333316 0.66666717 0.87436596 1.0
Al Al67 1 0.33333316 0.66666699 0.12563404 1.0
Al Al68 1 0.33333316 0.66666699 0.37436596 1.0
Al Al69 1 0.66666684 0.33333301 0.62563404 1.0
Al Al70 1 0.25276092 0.00000010 0.52927333 1.0
Al Al71 1 0.74723908 0.99999990 0.47072667 1.0
Al Al72 1 1.00000000 0.25276079 0.52927328 1.0
Al Al73 1 0.74723908 0.99999990 0.02927333 1.0
Al Al74 1 1.00000000 0.25276079 0.97072672 1.0
Al Al75 1 0.00000000 0.74723921 0.47072672 1.0
Al Al76 1 0.25276092 0.00000010 0.97072667 1.0
Al Al77 1 0.00000000 0.74723921 0.02927328 1.0
Al Al78 1 0.74723908 0.74723917 0.52927333 1.0
Al Al79 1 0.25276092 0.25276083 0.47072667 1.0
Al Al80 1 0.25276092 0.25276083 0.02927333 1.0
Al Al81 1 0.74723908 0.74723917 0.97072667 1.0
Al Al82 1 0.15884340 0.39330941 0.66355399 1.0
Al Al83 1 0.84115660 0.60669059 0.33644601 1.0
Al Al84 1 0.60669045 0.76553398 0.66355398 1.0
Al Al85 1 0.84115660 0.60669059 0.16355399 1.0
Al Al86 1 0.39330955 0.15884353 0.83644602 1.0
Al Al87 1 0.39330955 0.23446602 0.33644602 1.0
Al Al88 1 0.15884340 0.39330941 0.83644601 1.0
Al Al89 1 0.60669045 0.84115647 0.16355398 1.0
Al Al90 1 0.23446587 0.84115655 0.66355408 1.0
Al Al91 1 0.39330955 0.23446602 0.16355398 1.0
Al Al92 1 0.76553413 0.60669068 0.83644592 1.0
Al Al93 1 0.76553413 0.15884345 0.33644592 1.0
Al Al94 1 0.60669045 0.76553398 0.83644602 1.0
Al Al95 1 0.23446587 0.39330932 0.16355408 1.0
Al Al96 1 0.60669045 0.84115647 0.33644602 1.0
Al Al97 1 0.39330955 0.15884353 0.66355398 1.0
Al Al98 1 0.76553413 0.15884345 0.16355408 1.0
Al Al99 1 0.23446587 0.39330932 0.33644592 1.0
Al Al100 1 0.23446587 0.84115655 0.83644592 1.0
Al Al101 1 0.76553413 0.60669068 0.66355408 1.0
Al Al102 1 0.84115660 0.23446601 0.83644601 1.0
Al Al103 1 0.15884340 0.76553399 0.16355399 1.0
Al Al104 1 0.15884340 0.76553399 0.33644601 1.0
Al Al105 1 0.84115660 0.23446601 0.66355399 1.0
