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TlGaSe2

弹性数据 ELA

MP-ID: mp-9580 · 空间群: I4/mcm (#140)

基础信息

化学式
TlGaSe2
MP-ID
mp-9580
元素数
3
位点数
8
密度
6.4885
g/cm³
体积
221.13
ų
晶胞参数 a
6.6722
Å
晶胞参数 b
6.6722
Å
晶胞参数 c
6.6722
Å
α 角
103.87
°
β 角
103.87
°
γ 角
121.38
°
空间群
I4/mcm
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
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
15.23 5.8180 18.7 (0,0,1)
21.60 4.1139 61.9 (1,-1,1)
27.30 3.2664 5.2 (1,1,-1)
27.83 3.2060 48.1 (1,0,1)
30.74 2.9090 55.6 (0,0,2)
31.41 2.8482 34.4 (1,1,0)
34.47 2.6019 40.4 (1,-1,2)
35.08 2.5581 100.0 (2,0,0)
41.57 2.1724 32.9 (1,1,1)
44.02 2.0570 6.7 (2,-2,2)
44.52 2.0351 1.6 (2,0,1)
47.65 1.9085 7.4 (2,-1,2)
48.58 1.8740 10.1 (2,1,0)
49.55 1.8398 32.8 (1,-1,3)
52.58 1.7406 38.9 (3,-1,1)
55.07 1.6676 19.1 (1,1,2)
56.33 1.6332 10.3 (2,2,-2)
57.08 1.6136 2.4 (2,-2,3)
57.49 1.6030 22.4 (2,0,2)
58.72 1.5724 1.4 (2,2,-1)
61.04 1.5180 7.6 (3,1,-1)
62.42 1.4877 6.1 (2,-1,3)
63.20 1.4712 3.1 (3,0,1)
64.01 1.4545 8.8 (0,0,4)
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能量属性

形成能/原子
-0.67548
eV/atom
能量/原子
-23.98678
eV/atom
凸包距离
0.0163
eV/atom
未修正能量
-3.6602
eV/atom
体积/原子
27.64
ų
c/a 比
1.0000

电子属性

金属性
非金属
带隙
0.560
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0001
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
24.333
GPa
剪切模量 GVRH
12.675
GPa
杨氏模量 E
32.399
GPa
泊松比 ν
0.278
Pugh 比 K/G
1.920
维氏硬度估算
1.120
GPa
韧性
Brittle
各向异性
0.991
拉梅 λ
15.883
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
Se · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
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
0.9910
均匀泊松比 ν
0.2780
Debye 温度
178.4
K
声速
1,556.9
m/s
均匀度
0.2780

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-9580
参考引用

The crystal structure and related material properties of TlGaSe2 were obtained from the Materials Project database (MP-ID: mp-9580, 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_TlGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67219824
_cell_length_b   6.67219824
_cell_length_c   6.67219824
_cell_angle_alpha   103.86654271
_cell_angle_beta   103.86654271
_cell_angle_gamma   121.37771971
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaSe2
_chemical_formula_sum   'Tl2 Ga2 Se4'
_cell_volume   221.12753518
_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
  Tl  Tl0  1  0.25000000  0.25000000  0.00000000  1.0
  Tl  Tl1  1  0.75000000  0.75000000  0.00000000  1.0
  Ga  Ga2  1  0.25000000  0.75000000  0.50000000  1.0
  Ga  Ga3  1  0.75000000  0.25000000  0.50000000  1.0
  Se  Se4  1  0.84080200  0.65919800  0.50000000  1.0
  Se  Se5  1  0.34080200  0.84080200  0.18160300  1.0
  Se  Se6  1  0.15919800  0.34080200  0.50000000  1.0
  Se  Se7  1  0.65919800  0.15919800  0.81839700  1.0
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