导航

HEAS Data Platform · 材料科学计算数据库

ScFe2

传统材料 TRA

MP-ID: mp-1095443 · 空间群: P6_3/mmc (#194)

基础信息

化学式
ScFe2
MP-ID
mp-1095443
元素数
2
位点数
12
密度
5.9331
g/cm³
体积
175.37
ų
晶胞参数 a
4.9883
Å
晶胞参数 b
4.9883
Å
晶胞参数 c
8.1377
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mmc
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
20.56 4.3201 20.7 (0,1,-1,0)
20.56 4.3201 20.7 (1,0,-1,0)
20.56 4.3200 20.7 (1,-1,0,0)
21.84 4.0688 29.0 (0,0,0,2)
23.31 3.8157 3.6 (0,1,-1,1)
23.31 3.8157 3.6 (0,1,-1,-1)
23.31 3.8157 7.3 (1,0,-1,1)
23.31 3.8157 7.3 (1,-1,0,1)
36.01 2.4942 20.5 (1,1,-2,0)
36.01 2.4942 20.5 (1,-2,1,0)
36.01 2.4942 20.5 (2,-1,-1,0)
39.22 2.2973 30.4 (0,1,-1,3)
39.22 2.2973 30.4 (0,1,-1,-3)
39.22 2.2973 30.4 (1,0,-1,3)
39.22 2.2973 30.4 (1,0,-1,-3)
39.22 2.2972 60.8 (1,-1,0,3)
41.82 2.1600 9.1 (0,2,-2,0)
41.82 2.1600 9.1 (2,0,-2,0)
41.82 2.1600 9.1 (2,-2,0,0)
42.51 2.1265 51.3 (1,1,-2,2)
42.51 2.1265 51.3 (1,1,-2,-2)
42.51 2.1265 51.3 (1,-2,1,-2)
42.51 2.1265 51.3 (1,-2,1,2)
42.51 2.1264 51.3 (2,-1,-1,2)
获取直接链接

能量属性

形成能/原子
-0.25506
eV/atom
能量/原子
-8.01256
eV/atom
凸包距离
0.0189
eV/atom
未修正能量
-13.5442
eV/atom
体积/原子
14.61
ų
c/a 比
1.6313

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
13.6533
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.077860
μB/ų

弹性属性

体积模量 KVRH
34.513
GPa
剪切模量 GVRH
13.115
GPa
杨氏模量 E
34.922
GPa
泊松比 ν
0.331
Pugh 比 K/G
2.632
维氏硬度估算
-
GPa
韧性
Brittle
各向异性
-3,573,944,037,438.520
拉梅 λ
25.770
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
Fe · 0.667
元素家族
N/A
溶质分数
0.333
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
0.855
家族
Fe-rich Alloy
基质元素
Fe · 0.667

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1095443
参考引用

The crystal structure and related material properties of ScFe2 were obtained from the Materials Project database (MP-ID: mp-1095443, 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_ScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98832215
_cell_length_b   4.98833167
_cell_length_c   8.13768873
_cell_angle_alpha   89.99998926
_cell_angle_beta   89.99998889
_cell_angle_gamma   119.99891353
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2
_chemical_formula_sum   'Sc4 Fe8'
_cell_volume   175.36635487
_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
  Sc  Sc0  1  0.33333333  0.66666773  0.43671894  1.0
  Sc  Sc1  1  0.66666646  0.33333208  0.56325697  1.0
  Sc  Sc2  1  0.66666648  0.33333229  0.93673385  1.0
  Sc  Sc3  1  0.33333331  0.66666752  0.06329033  1.0
  Fe  Fe4  1  -0.00000007  -0.00000010  0.49998733  1.0
  Fe  Fe5  1  -0.00000010  -0.00000012  0.00001261  1.0
  Fe  Fe6  1  0.83309238  0.16690699  0.25000956  1.0
  Fe  Fe7  1  0.83309323  0.66618644  0.25000952  1.0
  Fe  Fe8  1  0.33381336  0.16690676  0.25000951  1.0
  Fe  Fe9  1  0.16691122  0.83308917  0.74999046  1.0
  Fe  Fe10  1  0.16691014  0.33382079  0.74999049  1.0
  Fe  Fe11  1  0.66618026  0.83309045  0.74999043  1.0
获取直接链接