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HEAS Data Platform · 材料科学计算数据库

ThCo5

传统材料 TRA

MP-ID: mp-809 · 空间群: P6/mmm (#191)

基础信息

化学式
ThCo5
MP-ID
mp-809
元素数
2
位点数
6
密度
10.3286
g/cm³
体积
84.68
ų
晶胞参数 a
4.9488
Å
晶胞参数 b
4.9492
Å
晶胞参数 c
3.9922
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6/mmm
点群
6/mmm
晶体系统
Hexagonal
布拉维格子
Hexagonal P
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 24)
2θd (Å)Ihkl
20.72 4.2861 17.2 (0,1,-1,0)
20.72 4.2860 17.1 (1,-1,0,0)
20.73 4.2858 17.1 (1,0,-1,0)
22.27 3.9922 41.3 (0,0,0,1)
30.60 2.9213 74.7 (0,1,-1,1)
30.60 2.9213 74.6 (1,-1,0,1)
30.60 2.9212 74.6 (1,0,-1,1)
36.30 2.4746 39.1 (1,-2,1,0)
36.31 2.4745 39.1 (1,1,-2,0)
36.31 2.4744 39.1 (2,-1,-1,0)
42.17 2.1430 38.2 (0,2,-2,0)
42.17 2.1430 38.2 (2,-2,0,0)
42.17 2.1429 38.2 (2,0,-2,0)
43.00 2.1033 100.0 (1,-2,1,1)
43.01 2.1032 100.0 (1,1,-2,1)
43.01 2.1032 100.0 (2,-1,-1,1)
45.44 1.9961 71.8 (0,0,0,2)
50.43 1.8095 4.2 (0,1,-1,2)
50.43 1.8095 4.2 (1,-1,0,2)
50.43 1.8095 4.2 (1,0,-1,2)
56.83 1.6200 1.5 (1,-3,2,0)
56.83 1.6200 1.5 (2,-3,1,0)
56.83 1.6200 1.5 (1,2,-3,0)
56.84 1.6199 1.5 (3,-2,-1,0)
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能量属性

形成能/原子
-0.04543
eV/atom
能量/原子
-23.31983
eV/atom
凸包距离
0.0514
eV/atom
未修正能量
-23.3198
eV/atom
体积/原子
14.11
ų
c/a 比
0.8067

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
6.9326
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.081870
μB/ų

弹性属性

体积模量 KVRH
2.405
GPa
剪切模量 GVRH
37.758
GPa
杨氏模量 E
18.172
GPa
泊松比 ν
-0.759
Pugh 比 K/G
0.064
维氏硬度估算
-
GPa
韧性
Ductile
各向异性
0.221
拉梅 λ
-22.767
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
Co · 0.833
元素家族
N/A
溶质分数
0.167
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
0.763
家族
Co-based Alloy
基质元素
Co · 0.833

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-809
参考引用

The crystal structure and related material properties of ThCo5 were obtained from the Materials Project database (MP-ID: mp-809, 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_ThCo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94884117
_cell_length_b   4.94919256
_cell_length_c   3.99216942
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00103477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCo5
_chemical_formula_sum   'Th1 Co5'
_cell_volume   84.67845669
_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
  Th  Th0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Co  Co1  1  0.33339369  0.66673944  0.00000000  1.0
  Co  Co2  1  0.66660631  0.33326056  -0.00000000  1.0
  Co  Co3  1  0.50000000  -0.00000000  0.50000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co5  1  -0.00000000  0.50000000  0.50000000  1.0
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