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HEAS Data Platform · 材料科学计算数据库

La2Co3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-569054 · 空间群: Cmce (#64)

基础信息

化学式
La2Co3
MP-ID
mp-569054
元素数
2
位点数
10
密度
7.5059
g/cm³
体积
201.15
ų
晶胞参数 a
4.7794
Å
晶胞参数 b
5.7773
Å
晶胞参数 c
8.0080
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.54
°
空间群
Cmce
点群
mmm
晶体系统
Orthorhombic
布拉维格子
Orthorhombic C
稳定性
否
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
16.87 5.2556 16.5 (0,1,0)
20.21 4.3940 7.1 (0,1,1)
20.21 4.3937 7.1 (0,1,-1)
22.20 4.0040 13.8 (0,0,2)
23.26 3.8250 13.7 (1,-1,-1)
23.26 3.8249 13.7 (1,-1,1)
23.28 3.8210 13.9 (1,0,1)
23.28 3.8209 13.9 (1,0,-1)
28.01 3.1851 10.1 (0,1,2)
28.02 3.1849 10.1 (0,1,-2)
30.33 2.9472 62.3 (1,-1,-2)
30.33 2.9471 62.4 (1,-1,2)
30.35 2.9454 62.1 (1,0,2)
30.35 2.9453 62.1 (1,0,-2)
33.61 2.6668 100.0 (1,-2,-1)
33.61 2.6667 100.0 (1,-2,1)
33.66 2.6628 99.4 (1,1,1)
33.66 2.6627 99.4 (1,1,-1)
34.12 2.6278 20.8 (0,2,0)
35.97 2.4969 48.6 (0,2,1)
35.97 2.4968 48.6 (0,2,-1)
37.64 2.3897 38.5 (2,-1,0)
37.80 2.3800 99.6 (0,1,3)
37.80 2.3799 99.5 (0,1,-3)
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能量属性

形成能/原子
-0.01448
eV/atom
能量/原子
-19.85293
eV/atom
凸包距离
0.0115
eV/atom
未修正能量
-19.8529
eV/atom
体积/原子
20.11
ų
c/a 比
-

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
6.5565
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.032600
μB/ų

弹性属性

体积模量 KVRH
70.274
GPa
剪切模量 GVRH
14.097
GPa
杨氏模量 E
39.640
GPa
泊松比 ν
0.406
Pugh 比 K/G
4.985
维氏硬度估算
0.000
GPa
韧性
Brittle
各向异性
3.218
拉梅 λ
60.876
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
Co · 0.600
元素家族
N/A
溶质分数
0.400
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
0.824
家族
Co-based Alloy
基质元素
Co · 0.600

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
3.2180
均匀泊松比 ν
0.4060
Debye 温度
169.9
K
声速
1,552.6
m/s
均匀度
0.4060

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-569054
参考引用

The crystal structure and related material properties of La2Co3 were obtained from the Materials Project database (MP-ID: mp-569054, 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_La2Co3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77934820
_cell_length_b   5.77725833
_cell_length_c   8.00803402
_cell_angle_alpha   89.99688989
_cell_angle_beta   89.99952283
_cell_angle_gamma   114.53508679
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Co3
_chemical_formula_sum   'La4 Co6'
_cell_volume   201.14904562
_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
  La  La0  1  0.15539791  0.31114823  0.58652367  1.0
  La  La1  1  0.84464502  0.68885508  0.41346924  1.0
  La  La2  1  0.65533788  0.31111763  0.91342590  1.0
  La  La3  1  0.34461698  0.68885007  0.08657945  1.0
  Co  Co4  1  0.68678023  0.87390636  0.75001737  1.0
  Co  Co5  1  0.31324165  0.12610789  0.24999094  1.0
  Co  Co6  1  0.18683421  0.87389655  0.74994590  1.0
  Co  Co7  1  0.81316922  0.12613394  0.25005498  1.0
  Co  Co8  1  0.00005457  -0.00001665  0.00003209  1.0
  Co  Co9  1  0.49992534  0.00000090  0.49995846  1.0
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