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HEAS Data Platform · 材料科学计算数据库

Al3Tc

传统材料 TRA

MP-ID: mp-867347 · 空间群: I4/mmm (#139)

基础信息

化学式
Al3Tc
MP-ID
mp-867347
元素数
2
位点数
4
密度
5.1479
g/cm³
体积
57.72
ų
晶胞参数 a
4.7972
Å
晶胞参数 b
4.7972
Å
晶胞参数 c
4.7972
Å
α 角
133.15
°
β 角
133.15
°
γ 角
68.42
°
空间群
I4/mmm
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
稳定性
否
堆积分数
0.7400

X 射线衍射

衍射图谱
横轴为 2θ (°),纵轴为相对强度,CuKa , λ=1.5406 Å
衍射峰(Top 22)
2θd (Å)Ihkl
22.41 3.9672 19.5 (1,1,-1)
25.92 3.4378 54.5 (1,0,-1)
33.22 2.6972 14.3 (1,-1,0)
40.44 2.2305 100.0 (2,0,-1)
41.55 2.1734 15.3 (2,1,-2)
45.74 1.9836 17.4 (2,2,-2)
47.68 1.9072 30.7 (1,-1,1)
53.29 1.7189 7.3 (2,0,-2)
55.06 1.6678 13.2 (2,-1,-1)
57.69 1.5980 5.7 (3,1,-2)
63.49 1.4651 4.2 (3,2,-3)
65.06 1.4335 7.8 (3,0,-2)
68.21 1.3748 20.6 (3,1,-3)
69.73 1.3486 9.7 (2,-2,0)
74.28 1.2768 2.6 (3,-1,-1)
75.77 1.2555 2.5 (2,-1,-2)
79.45 1.2062 2.2 (2,-2,1)
80.97 1.1874 12.7 (3,3,-4)
83.14 1.1619 3.9 (4,1,-3)
83.83 1.1541 23.2 (3,-1,-2)
84.56 1.1459 1.9 (3,0,-3)
87.46 1.1153 10.5 (4,0,-2)
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能量属性

形成能/原子
-0.35497
eV/atom
能量/原子
-11.89521
eV/atom
凸包距离
0.0598
eV/atom
未修正能量
-11.8952
eV/atom
体积/原子
14.43
ų
c/a 比
1.0000

电子属性

金属性
金属
带隙
0
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
0.0302
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000520
μB/ų

弹性属性

体积模量 KVRH
142.913
GPa
剪切模量 GVRH
80.316
GPa
杨氏模量 E
202.933
GPa
泊松比 ν
0.263
Pugh 比 K/G
1.779
维氏硬度估算
-
GPa
韧性
Brittle
各向异性
-3.172
拉梅 λ
89.369
GPa

特征分析

组成概览

元素组成(原子分数)
组成信息
主元 / 基质元素
Al · 0.750
元素家族
N/A
溶质分数
0.250
间隙分数
0.000

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.766
家族
Al-based Alloy
基质元素
Al · 0.750

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-867347
参考引用

The crystal structure and related material properties of Al3Tc were obtained from the Materials Project database (MP-ID: mp-867347, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# generated using pymatgen
data_Al3Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79722620
_cell_length_b   4.79722620
_cell_length_c   4.79722620
_cell_angle_alpha   133.14788553
_cell_angle_beta   133.14788553
_cell_angle_gamma   68.42199791
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Tc
_chemical_formula_sum   'Al3 Tc1'
_cell_volume   57.72162169
_cell_formula_units_Z   1
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  0.75000000  0.25000000  0.49999900  1.0
  Al  Al1  1  0.25000000  0.75000000  0.49999900  1.0
  Al  Al2  1  0.50000000  0.50000000  -0.00000000  1.0
  Tc  Tc3  1  0.00000000  -0.00000000  0.00000000  1.0
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