导航

HEAS Data Platform · 材料科学计算数据库

Sc4C3

弹性数据 ELA

MP-ID: mp-15661 · 空间群: I-43d (#220)

基础信息

化学式
Sc4C3
MP-ID
mp-15661
元素数
2
位点数
14
密度
3.8183
g/cm³
体积
187.75
ų
晶胞参数 a
6.2479
Å
晶胞参数 b
6.2479
Å
晶胞参数 c
6.2479
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43d
点群
-43m
晶体系统
Cubic
布拉维格子
Cubic I
稳定性
是
堆积分数
0.6800

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
30.35 2.9453 23.6 (2,0,-1)
30.35 2.9453 2.1 (1,1,-2)
35.18 2.5507 91.2 (2,0,0)
39.50 2.2814 100.0 (2,1,-1)
39.50 2.2814 9.1 (2,1,-2)
47.13 1.9281 21.5 (1,-3,0)
47.13 1.9281 21.5 (3,0,-2)
50.61 1.8036 1.9 (2,-2,-2)
50.61 1.8036 3.8 (2,2,-2)
60.16 1.5381 12.8 (4,-2,-1)
60.16 1.5381 6.4 (4,-1,-2)
63.13 1.4726 8.9 (4,-2,0)
63.13 1.4726 4.4 (4,0,-2)
66.03 1.4149 31.9 (3,-2,2)
66.03 1.4149 12.5 (4,-1,-3)
71.65 1.3172 2.6 (2,-4,-1)
71.65 1.3172 14.9 (3,2,-1)
71.65 1.3172 3.5 (4,1,-2)
77.08 1.2373 2.2 (5,-2,-1)
77.08 1.2373 1.3 (4,1,-4)
82.40 1.1703 4.2 (2,-5,0)
82.40 1.1703 6.1 (3,2,0)
82.40 1.1703 1.3 (4,2,-3)
85.04 1.1407 1.5 (4,-2,-4)
获取直接链接

能量属性

形成能/原子
-0.62389
eV/atom
能量/原子
-11.40041
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-11.4004
eV/atom
体积/原子
13.41
ų
c/a 比
-

电子属性

金属性
非金属
带隙
0.329
eV
直接带隙
是
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų

弹性属性

体积模量 KVRH
113.058
GPa
剪切模量 GVRH
68.134
GPa
杨氏模量 E
170.210
GPa
泊松比 ν
0.249
Pugh 比 K/G
1.659
维氏硬度估算
10.068
GPa
韧性
Ductile
各向异性
0.060
拉梅 λ
67.635
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
Sc · 0.571
元素家族
3d-TM
溶质分数
0.429
间隙分数
0.429

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0600
均匀泊松比 ν
0.2490
Debye 温度
587.4
K
声速
4,689.2
m/s
均匀度
0.2490

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-15661
参考引用

The crystal structure and related material properties of Sc4C3 were obtained from the Materials Project database (MP-ID: mp-15661, 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_Sc4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24784940
_cell_length_b   6.24784995
_cell_length_c   6.24784912
_cell_angle_alpha   109.47121454
_cell_angle_beta   109.47121638
_cell_angle_gamma   109.47122788
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4C3
_chemical_formula_sum   'Sc8 C6'
_cell_volume   187.74561495
_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
  Sc  Sc0  1  0.40113149  0.50000000  -0.00000000  1.0
  Sc  Sc1  1  0.59886851  0.59886851  0.59886851  1.0
  Sc  Sc2  1  0.50000000  -0.00000000  0.40113149  1.0
  Sc  Sc3  1  0.00000000  0.40113149  0.50000000  1.0
  Sc  Sc4  1  0.50000000  -0.00000000  0.90113149  1.0
  Sc  Sc5  1  0.00000000  0.90113149  0.50000000  1.0
  Sc  Sc6  1  0.90113149  0.50000000  -0.00000000  1.0
  Sc  Sc7  1  0.09886851  0.09886851  0.09886851  1.0
  C  C8  1  0.75000000  0.87500000  0.12500000  1.0
  C  C9  1  0.62500000  0.37500000  0.25000000  1.0
  C  C10  1  0.87500000  0.12500000  0.75000000  1.0
  C  C11  1  0.12500000  0.75000000  0.87500000  1.0
  C  C12  1  0.37500000  0.25000000  0.62500000  1.0
  C  C13  1  0.25000000  0.62500000  0.37500000  1.0
获取直接链接