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TiTlPS5

弹性数据 ELA

MP-ID: mp-1542940 · 空间群: C2/m (#12)

基础信息

化学式
TiTlPS5
MP-ID
mp-1542940
元素数
4
位点数
16
密度
3.4003
g/cm³
体积
433.21
ų
晶胞参数 a
6.7673
Å
晶胞参数 b
7.1251
Å
晶胞参数 c
9.8269
Å
α 角
111.15
°
β 角
100.56
°
γ 角
90.14
°
空间群
C2/m
点群
2/m
晶体系统
Monoclinic
布拉维格子
Monoclinic C
稳定性
是
堆积分数
0.5240

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
9.84 8.9847 50.4 (0,0,1)
13.35 6.6342 42.7 (1,0,0)
13.36 6.6265 2.0 (0,1,0)
13.37 6.6202 2.0 (0,1,-1)
14.95 5.9248 100.0 (1,0,-1)
18.12 4.8952 20.3 (1,0,1)
18.20 4.8739 33.2 (1,-1,0)
18.25 4.8613 33.0 (1,1,-1)
19.35 4.5880 8.1 (0,1,1)
19.37 4.5818 8.1 (0,1,-2)
19.60 4.5286 22.3 (1,-1,1)
19.63 4.5225 22.2 (1,1,0)
19.76 4.4923 22.7 (0,0,2)
21.59 4.1159 11.9 (1,0,-2)
21.81 4.0755 29.5 (1,-1,-1)
21.86 4.0652 29.5 (1,1,-2)
25.00 3.5625 44.5 (0,2,-1)
25.22 3.5311 20.2 (1,-1,2)
25.23 3.5301 20.0 (1,1,1)
26.06 3.4196 38.8 (1,0,2)
26.75 3.3328 23.0 (2,0,-1)
26.88 3.3171 42.3 (2,0,0)
26.91 3.3133 48.0 (0,2,0)
26.94 3.3101 48.6 (0,2,-2)
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能量属性

形成能/原子
-1.03175
eV/atom
能量/原子
-5.57793
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.2636
eV/atom
体积/原子
27.08
ų
c/a 比
-

电子属性

金属性
非金属
带隙
1.181
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0018
μB
磁有序
NM
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
9.808
GPa
剪切模量 GVRH
4.580
GPa
杨氏模量 E
11.889
GPa
泊松比 ν
0.298
Pugh 比 K/G
2.141
维氏硬度估算
0.000
GPa
韧性
Brittle
各向异性
6.834
拉梅 λ
6.755
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 · 0.625
元素家族
Metalloid-Nonmetal
溶质分数
0.375
间隙分数
0.125

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
6.8340
均匀泊松比 ν
0.2980
Debye 温度
128.5
K
声速
1,296.0
m/s
均匀度
0.2980

关联任务

关联的计算任务 ID(2 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1542940
参考引用

The crystal structure and related material properties of TiTlPS5 were obtained from the Materials Project database (MP-ID: mp-1542940, 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_TiTlPS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76725864
_cell_length_b   7.12507077
_cell_length_c   9.82685487
_cell_angle_alpha   111.15035208
_cell_angle_beta   100.55542855
_cell_angle_gamma   90.13700990
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlPS5
_chemical_formula_sum   'Ti2 Tl2 P2 S10'
_cell_volume   433.21355384
_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
  Ti  Ti0  1  0.49999900  0.27631300  0.00006100  1.0
  Ti  Ti1  1  0.50000100  0.72368700  0.99993900  1.0
  Tl  Tl2  1  0.72209600  0.71377300  0.42795400  1.0
  Tl  Tl3  1  0.27790400  0.28622700  0.57204600  1.0
  P  P4  1  0.28054200  0.86832800  0.73639100  1.0
  P  P5  1  0.71945800  0.13167200  0.26360900  1.0
  S  S6  1  0.17405400  0.68195600  0.83098000  1.0
  S  S7  1  0.34730700  0.56094600  0.12307500  1.0
  S  S8  1  0.41319300  0.08280500  0.16682700  1.0
  S  S9  1  0.58680700  0.91719500  0.83317300  1.0
  S  S10  1  0.17403500  0.14833100  0.83109000  1.0
  S  S11  1  0.77714200  0.24189200  0.48503000  1.0
  S  S12  1  0.65269300  0.43905400  0.87692500  1.0
  S  S13  1  0.22285800  0.75810800  0.51497000  1.0
  S  S14  1  0.82596500  0.85166900  0.16891000  1.0
  S  S15  1  0.82594600  0.31804400  0.16902000  1.0
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