Er2O3

弹性数据 ELA

MP-ID: mp-679 · 空间群: Ia-3 (#206)

Materials Project API

基础信息

化学式

Er2O3

MP-ID

mp-679

元素数

位点数

密度

8.8942

g/cm³

体积

571.32

Å³

晶胞参数 a

9.0539

晶胞参数 b

9.0539

晶胞参数 c

9.0539

α 角

109.47

β 角

109.47

γ 角

109.47

空间群

Ia-3

点群

m-3

晶体系统

Cubic

布拉维格子

Cubic I

稳定性

是

堆积分数

0.6800

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，CuKa ， λ=1.5406 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
20.81	4.2680	9.8	(2,0,-1)
29.60	3.0180	100.0	(3,-1,-1)
32.03	2.7941	2.1	(3,0,-2)
34.31	2.6136	35.5	(2,2,-2)
36.46	2.4642	5.8	(3,1,-2)
38.51	2.3377	1.1	(3,1,-3)
40.47	2.2289	2.6	(4,-1,-2)
44.17	2.0503	5.1	(4,0,-3)
44.17	2.0503	3.1	(3,1,0)
47.64	1.9087	2.0	(4,1,-3)
49.31	1.8481	31.4	(4,0,-4)
49.31	1.8481	6.3	(0,0,4)
50.93	1.7929	1.8	(5,-1,-2)
54.07	1.6960	5.2	(5,0,-3)
55.60	1.6530	1.2	(4,2,-4)
57.10	1.6132	4.0	(5,0,-4)
58.57	1.5761	31.5	(5,1,-3)
60.02	1.5414	5.5	(5,1,-2)
61.45	1.5090	5.0	(6,-2,-2)
61.45	1.5090	1.7	(2,2,2)
62.86	1.4785	2.5	(6,-1,-3)
65.62	1.4227	3.2	(6,0,-3)
66.98	1.3970	1.6	(6,0,-4)
70.99	1.3277	2.7	(6,-3,-4)

获取直接链接

能量属性

形成能/原子

-4.05709

eV/atom

能量/原子

-8.85296

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-21.1346

eV/atom

体积/原子

14.28

Å³

c/a 比

电子属性

金属性

非金属

带隙

3.969

直接带隙

否

导带底 CBM

N/A

磁性属性

磁性

是

总磁矩

0.0000

μB

磁有序

Unknown

磁性位点数

磁化强度/体积

0.000000

μB/Å³

弹性属性

体积模量 K_VRH

145.923

GPa

剪切模量 G_VRH

65.426

GPa

杨氏模量 E

170.758

GPa

泊松比 ν

0.305

Pugh 比 K/G

2.230

维氏硬度估算

6.029

GPa

韧性

Brittle

各向异性

0.141

拉梅 λ

102.306

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

O · 0.600

元素家族

Metalloid-Nonmetal

溶质分数

0.400

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 A^U

0.1410

均匀泊松比 ν

0.3050

均匀度

0.3050

关联任务

关联的计算任务 ID（5 个）

aaabnvnv aaadwdig aaaelwoa aaaethsw aaafsnzs

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-679

参考引用

The crystal structure and related material properties of Er2O3 were obtained from the Materials Project database (MP-ID: mp-679, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Er2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05387457
_cell_length_b   9.05387505
_cell_length_c   9.05387466
_cell_angle_alpha   109.47122204
_cell_angle_beta   109.47122313
_cell_angle_gamma   109.47122024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2O3
_chemical_formula_sum   'Er16 O24'
_cell_volume   571.32277713
_cell_formula_units_Z   8
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
  Er  Er0  1  0.25000000  0.03250711  0.78250711  1.0
  Er  Er1  1  0.71749289  0.75000000  0.46749289  1.0
  Er  Er2  1  0.46749289  0.71749289  0.75000000  1.0
  Er  Er3  1  0.78250711  0.25000000  0.03250711  1.0
  Er  Er4  1  0.03250711  0.78250711  0.25000000  1.0
  Er  Er5  1  0.75000000  0.46749289  0.71749289  1.0
  Er  Er6  1  0.75000000  0.96749289  0.21749289  1.0
  Er  Er7  1  0.28250711  0.25000000  0.53250711  1.0
  Er  Er8  1  0.53250711  0.28250711  0.25000000  1.0
  Er  Er9  1  0.21749289  0.75000000  0.96749289  1.0
  Er  Er10  1  0.96749289  0.21749289  0.75000000  1.0
  Er  Er11  1  0.25000000  0.53250711  0.28250711  1.0
  Er  Er12  1  0.50000000  0.50000000  0.00000000  1.0
  Er  Er13  1  0.50000000  0.00000000  0.50000000  1.0
  Er  Er14  1  0.00000000  0.50000000  0.50000000  1.0
  Er  Er15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.01202646  0.46873172  0.73971722  1.0
  O  O17  1  0.22901350  0.27231224  0.76028278  1.0
  O  O18  1  0.27098650  0.03126828  0.04329674  1.0
  O  O19  1  0.22768776  0.45670326  0.48797354  1.0
  O  O20  1  0.45670326  0.48797354  0.22768776  1.0
  O  O21  1  0.73971722  0.01202646  0.46873172  1.0
  O  O22  1  0.27231224  0.76028278  0.22901350  1.0
  O  O23  1  0.04329674  0.27098650  0.03126828  1.0
  O  O24  1  0.46873172  0.73971722  0.01202646  1.0
  O  O25  1  0.76028278  0.22901350  0.27231224  1.0
  O  O26  1  0.03126828  0.04329674  0.27098650  1.0
  O  O27  1  0.48797354  0.22768776  0.45670326  1.0
  O  O28  1  0.98797354  0.53126828  0.26028278  1.0
  O  O29  1  0.77098650  0.72768776  0.23971722  1.0
  O  O30  1  0.72901350  0.96873172  0.95670326  1.0
  O  O31  1  0.77231224  0.54329674  0.51202646  1.0
  O  O32  1  0.51202646  0.77231224  0.54329674  1.0
  O  O33  1  0.96873172  0.95670326  0.72901350  1.0
  O  O34  1  0.23971722  0.77098650  0.72768776  1.0
  O  O35  1  0.53126828  0.26028278  0.98797354  1.0
  O  O36  1  0.95670326  0.72901350  0.96873172  1.0
  O  O37  1  0.72768776  0.23971722  0.77098650  1.0
  O  O38  1  0.26028278  0.98797354  0.53126828  1.0
  O  O39  1  0.54329674  0.51202646  0.77231224  1.0

获取直接链接