Er2O3

Elasticity Data ELA

MP-ID: mp-679 · Space group: Ia-3 (#206)

Materials Project API

Basic Information

Formula

Er2O3

MP-ID

mp-679

Elements

Sites

Density

8.8942

g/cm³

Volume

571.32

Å³

Cell a

9.0539

Cell b

9.0539

Cell c

9.0539

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Cubic I

Stability

Yes

Packing Fraction

0.6800

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (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)

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Energy Properties

Formation Energy/atom

-4.05709

eV/atom

Energy/atom

-8.85296

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1346

eV/atom

Volume/atom

14.28

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

3.969

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

145.923

GPa

G_VRH

65.426

GPa

Young's Modulus E

170.758

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.230

Vickers Hardness Est.

6.029

GPa

Ductility

Brittle

Anisotropy

0.141

Lame λ

102.306

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1410

Homogeneous Poisson ν

0.3050

Homogeneity

0.3050

Related Tasks

Related computation task IDs (5)

aaabnvnv aaadwdig aaaelwoa aaaethsw aaafsnzs

Citation & References

Materials Project Page

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

Reference Citation

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).

Literature Citation

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.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# 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

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