Ti3Zn22
传统材料 TRAMP-ID: mp-1208498 · 空间群: P4_2/mbc (#135)
基础信息
化学式
Ti3Zn22
MP-ID
mp-1208498
元素数
2
位点数
100
密度
6.9029
g/cm³
体积
1,522.83
ų
晶胞参数 a
11.5273
Å
晶胞参数 b
11.5273
Å
晶胞参数 c
11.4603
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_2/mbc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
Yes
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 |
|---|---|---|---|
| 18.88 | 4.7014 | 2.1 | (2,1,1) |
| 18.93 | 4.6877 | 2.1 | (1,1,2) |
| 21.81 | 4.0755 | 4.2 | (2,2,0) |
| 23.21 | 3.8325 | 5.6 | (2,1,2) |
| 24.42 | 3.6453 | 2.8 | (3,1,0) |
| 25.64 | 3.4738 | 2.8 | (3,1,1) |
| 26.84 | 3.3212 | 18.0 | (2,2,2) |
| 27.91 | 3.1971 | 1.3 | (3,2,0) |
| 29.09 | 3.0693 | 5.6 | (2,1,3) |
| 31.03 | 2.8818 | 1.0 | (4,0,0) |
| 31.22 | 2.8651 | 6.0 | (0,0,4) |
| 32.01 | 2.7958 | 1.2 | (4,1,0) |
| 32.06 | 2.7919 | 7.5 | (3,2,2) |
| 32.97 | 2.7170 | 1.3 | (3,3,0) |
| 32.98 | 2.7161 | 4.5 | (4,1,1) |
| 33.14 | 2.7030 | 4.2 | (1,1,4) |
| 35.70 | 2.5148 | 1.0 | (4,2,1) |
| 35.73 | 2.5127 | 21.1 | (4,1,2) |
| 35.86 | 2.5043 | 11.2 | (2,1,4) |
| 36.60 | 2.4550 | 4.9 | (3,3,2) |
| 36.65 | 2.4518 | 1.2 | (3,2,3) |
| 38.29 | 2.3507 | 13.1 | (4,2,2) |
| 38.41 | 2.3439 | 10.4 | (2,2,4) |
| 39.07 | 2.3055 | 4.4 | (4,3,0) |
能量属性
形成能/原子
-0.12180
eV/atom
能量/原子
-2.17784
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-2.1778
eV/atom
体积/原子
15.23
ų
c/a 比
0.9942
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
0.0018
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
Zn · 0.880
元素家族
N/A
溶质分数
0.120
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.906
家族
Zn-based Alloy
基质元素
Zn · 0.880
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-1208498
参考引用
The crystal structure and related material properties of Ti3Zn22 were obtained from the Materials Project database (MP-ID: mp-1208498, 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_Ti3Zn22
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.52731300
_cell_length_b 11.52731300
_cell_length_c 11.46028800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Zn22
_chemical_formula_sum 'Ti12 Zn88'
_cell_volume 1522.83097884
_cell_formula_units_Z 4
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
Ti Ti0 1 0.08928700 0.34435700 0.00000000 1.0
Ti Ti1 1 0.91071300 0.65564300 0.00000000 1.0
Ti Ti2 1 0.34435700 0.91071300 0.50000000 1.0
Ti Ti3 1 0.58928700 0.15564300 0.00000000 1.0
Ti Ti4 1 0.65564300 0.08928700 0.50000000 1.0
Ti Ti5 1 0.41071300 0.84435700 0.00000000 1.0
Ti Ti6 1 0.84435700 0.58928700 0.50000000 1.0
Ti Ti7 1 0.15564300 0.41071300 0.50000000 1.0
Ti Ti8 1 0.00000000 0.00000000 0.25000000 1.0
Ti Ti9 1 0.00000000 0.00000000 0.75000000 1.0
Ti Ti10 1 0.50000000 0.50000000 0.75000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.25000000 1.0
Zn Zn12 1 0.23484100 0.04328500 0.31764000 1.0
Zn Zn13 1 0.76515900 0.95671500 0.68236000 1.0
Zn Zn14 1 0.76515900 0.95671500 0.31764000 1.0
Zn Zn15 1 0.04328500 0.76515900 0.81764000 1.0
Zn Zn16 1 0.73484100 0.45671500 0.68236000 1.0
Zn Zn17 1 0.23484100 0.04328500 0.68236000 1.0
Zn Zn18 1 0.95671500 0.23484100 0.18236000 1.0
Zn Zn19 1 0.26515900 0.54328500 0.31764000 1.0
Zn Zn20 1 0.95671500 0.23484100 0.81764000 1.0
Zn Zn21 1 0.26515900 0.54328500 0.68236000 1.0
Zn Zn22 1 0.04328500 0.76515900 0.18236000 1.0
Zn Zn23 1 0.73484100 0.45671500 0.31764000 1.0
Zn Zn24 1 0.54328500 0.73484100 0.18236000 1.0
Zn Zn25 1 0.45671500 0.26515900 0.81764000 1.0
Zn Zn26 1 0.45671500 0.26515900 0.18236000 1.0
Zn Zn27 1 0.54328500 0.73484100 0.81764000 1.0
Zn Zn28 1 0.32064300 0.24111600 0.00000000 1.0
Zn Zn29 1 0.67935700 0.75888400 0.00000000 1.0
Zn Zn30 1 0.24111600 0.67935700 0.50000000 1.0
Zn Zn31 1 0.82064300 0.25888400 0.00000000 1.0
Zn Zn32 1 0.75888400 0.32064300 0.50000000 1.0
Zn Zn33 1 0.17935700 0.74111600 0.00000000 1.0
Zn Zn34 1 0.74111600 0.82064300 0.50000000 1.0
Zn Zn35 1 0.25888400 0.17935700 0.50000000 1.0
Zn Zn36 1 0.39742500 0.05902100 0.11728200 1.0
Zn Zn37 1 0.60257500 0.94097900 0.88271800 1.0
Zn Zn38 1 0.60257500 0.94097900 0.11728200 1.0
Zn Zn39 1 0.05902100 0.60257500 0.61728200 1.0
Zn Zn40 1 0.89742500 0.44097900 0.88271800 1.0
Zn Zn41 1 0.39742500 0.05902100 0.88271800 1.0
Zn Zn42 1 0.94097900 0.39742500 0.38271800 1.0
Zn Zn43 1 0.10257500 0.55902100 0.11728200 1.0
Zn Zn44 1 0.94097900 0.39742500 0.61728200 1.0
Zn Zn45 1 0.10257500 0.55902100 0.88271800 1.0
Zn Zn46 1 0.05902100 0.60257500 0.38271800 1.0
Zn Zn47 1 0.89742500 0.44097900 0.11728200 1.0
Zn Zn48 1 0.55902100 0.89742500 0.38271800 1.0
Zn Zn49 1 0.44097900 0.10257500 0.61728200 1.0
Zn Zn50 1 0.44097900 0.10257500 0.38271800 1.0
Zn Zn51 1 0.55902100 0.89742500 0.61728200 1.0
Zn Zn52 1 0.17177100 0.17322400 0.15154100 1.0
Zn Zn53 1 0.82822900 0.82677600 0.84845900 1.0
Zn Zn54 1 0.82822900 0.82677600 0.15154100 1.0
Zn Zn55 1 0.17322400 0.82822900 0.65154100 1.0
Zn Zn56 1 0.67177100 0.32677600 0.84845900 1.0
Zn Zn57 1 0.17177100 0.17322400 0.84845900 1.0
Zn Zn58 1 0.82677600 0.17177100 0.34845900 1.0
Zn Zn59 1 0.32822900 0.67322400 0.15154100 1.0
Zn Zn60 1 0.82677600 0.17177100 0.65154100 1.0
Zn Zn61 1 0.32822900 0.67322400 0.84845900 1.0
Zn Zn62 1 0.17322400 0.82822900 0.34845900 1.0
Zn Zn63 1 0.67177100 0.32677600 0.15154100 1.0
Zn Zn64 1 0.67322400 0.67177100 0.34845900 1.0
Zn Zn65 1 0.32677600 0.32822900 0.65154100 1.0
Zn Zn66 1 0.32677600 0.32822900 0.34845900 1.0
Zn Zn67 1 0.67322400 0.67177100 0.65154100 1.0
Zn Zn68 1 0.61989600 0.11989600 0.25000000 1.0
Zn Zn69 1 0.38010400 0.88010400 0.75000000 1.0
Zn Zn70 1 0.38010400 0.88010400 0.25000000 1.0
Zn Zn71 1 0.11989600 0.38010400 0.75000000 1.0
Zn Zn72 1 0.61989600 0.11989600 0.75000000 1.0
Zn Zn73 1 0.88010400 0.61989600 0.25000000 1.0
Zn Zn74 1 0.88010400 0.61989600 0.75000000 1.0
Zn Zn75 1 0.11989600 0.38010400 0.25000000 1.0
Zn Zn76 1 0.01157400 0.10496200 0.00000000 1.0
Zn Zn77 1 0.98842600 0.89503800 0.00000000 1.0
Zn Zn78 1 0.10496200 0.98842600 0.50000000 1.0
Zn Zn79 1 0.51157400 0.39503800 0.00000000 1.0
Zn Zn80 1 0.89503800 0.01157400 0.50000000 1.0
Zn Zn81 1 0.48842600 0.60496200 0.00000000 1.0
Zn Zn82 1 0.60496200 0.51157400 0.50000000 1.0
Zn Zn83 1 0.39503800 0.48842600 0.50000000 1.0
Zn Zn84 1 0.06375000 0.19997500 0.38398900 1.0
Zn Zn85 1 0.93625000 0.80002500 0.61601100 1.0
Zn Zn86 1 0.93625000 0.80002500 0.38398900 1.0
Zn Zn87 1 0.19997500 0.93625000 0.88398900 1.0
Zn Zn88 1 0.56375000 0.30002500 0.61601100 1.0
Zn Zn89 1 0.06375000 0.19997500 0.61601100 1.0
Zn Zn90 1 0.80002500 0.06375000 0.11601100 1.0
Zn Zn91 1 0.43625000 0.69997500 0.38398900 1.0
Zn Zn92 1 0.80002500 0.06375000 0.88398900 1.0
Zn Zn93 1 0.43625000 0.69997500 0.61601100 1.0
Zn Zn94 1 0.19997500 0.93625000 0.11601100 1.0
Zn Zn95 1 0.56375000 0.30002500 0.38398900 1.0
Zn Zn96 1 0.69997500 0.56375000 0.11601100 1.0
Zn Zn97 1 0.30002500 0.43625000 0.88398900 1.0
Zn Zn98 1 0.30002500 0.43625000 0.11601100 1.0
Zn Zn99 1 0.69997500 0.56375000 0.88398900 1.0
