导航

HEAS Data Platform · 材料科学计算数据库

Ga2FeS4

弹性数据 ELA

MP-ID: mp-20793 · 空间群: P-3m1 (#164)

基础信息

化学式
Ga2FeS4
MP-ID
mp-20793
元素数
3
位点数
7
密度
3.7340
g/cm³
体积
143.88
ų
晶胞参数 a
3.6590
Å
晶胞参数 b
3.6590
Å
晶胞参数 c
12.4100
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-3m1
点群
-3m
晶体系统
Trigonal
布拉维格子
Trigonal 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
7.12 12.4100 51.7 (0,0,0,1)
14.27 6.2050 28.2 (0,0,0,2)
21.48 4.1367 89.1 (0,0,0,3)
28.16 3.1687 29.5 (1,0,-1,0)
28.78 3.1025 1.4 (0,0,0,4)
29.08 3.0702 50.0 (1,-1,0,1)
29.08 3.0702 100.0 (1,0,-1,1)
31.71 2.8221 39.8 (1,-1,0,2)
31.71 2.8221 79.6 (1,0,-1,2)
35.69 2.5155 33.0 (1,0,-1,3)
36.19 2.4820 7.5 (0,0,0,5)
40.70 2.2169 18.3 (1,-1,0,4)
40.70 2.2169 36.5 (1,0,-1,4)
46.48 1.9540 21.4 (1,-1,0,5)
46.48 1.9540 42.7 (1,0,-1,5)
49.84 1.8295 63.9 (2,-1,-1,0)
49.84 1.8295 31.9 (1,1,-2,0)
50.42 1.8099 1.4 (2,-1,-1,1)
51.55 1.7729 5.2 (0,0,0,7)
52.12 1.7548 4.6 (2,-1,-1,2)
52.12 1.7548 2.3 (1,1,-2,2)
52.86 1.7320 77.9 (1,0,-1,6)
54.87 1.6732 25.2 (2,-1,-1,3)
54.87 1.6732 12.6 (1,1,-2,3)
获取直接链接

能量属性

形成能/原子
-0.80792
eV/atom
能量/原子
-5.24732
eV/atom
凸包距离
0.0969
eV/atom
未修正能量
-4.9599
eV/atom
体积/原子
20.55
ų
c/a 比
3.3917

电子属性

金属性
非金属
带隙
0.438
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
3.9993
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.027800
μB/ų

弹性属性

体积模量 KVRH
16.854
GPa
剪切模量 GVRH
12.987
GPa
杨氏模量 E
30.999
GPa
泊松比 ν
0.193
Pugh 比 K/G
1.298
维氏硬度估算
3.607
GPa
韧性
Ductile
各向异性
20.018
拉梅 λ
8.196
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
S · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
间隙分数
0.000

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
20.0180
均匀泊松比 ν
0.1930
Debye 温度
223.6
K
声速
2,057.4
m/s
均匀度
0.1930

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-20793
参考引用

The crystal structure and related material properties of Ga2FeS4 were obtained from the Materials Project database (MP-ID: mp-20793, 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_Ga2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65894670
_cell_length_b   3.65894670
_cell_length_c   12.41000800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2FeS4
_chemical_formula_sum   'Ga2 Fe1 S4'
_cell_volume   143.88476264
_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
  Ga  Ga0  1  0.33333300  0.66666700  0.78339100  1.0
  Ga  Ga1  1  0.66666700  0.33333300  0.21660900  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.50000000  1.0
  S  S3  1  0.66666700  0.33333300  0.39554700  1.0
  S  S4  1  0.33333300  0.66666700  0.60445300  1.0
  S  S5  1  0.66666700  0.33333300  0.86678500  1.0
  S  S6  1  0.33333300  0.66666700  0.13321500  1.0
获取直接链接