DyO3

Traditional Materials TRA

MP-ID: mp-984359 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

DyO3

MP-ID

mp-984359

Elements

Sites

Density

8.0012

g/cm³

Volume

87.37

Å³

Cell a

4.6530

Cell b

4.6530

Cell c

4.6600

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 20)

2θ	d (Å)	I	hkl
22.06	4.0296	41.0	(1,0,-1,0)
29.30	3.0480	100.0	(1,0,-1,1)
38.64	2.3300	24.0	(0,0,0,2)
38.70	2.3265	34.7	(2,-1,-1,0)
44.94	2.0171	12.9	(1,0,-1,2)
44.99	2.0148	11.3	(2,0,-2,0)
49.27	1.8493	51.0	(2,0,-2,1)
55.84	1.6463	24.8	(2,-1,-1,2)
60.78	1.5240	8.7	(2,0,-2,2)
60.82	1.5230	3.8	(3,-1,-2,0)
64.27	1.4494	11.7	(1,0,-1,3)
64.35	1.4477	26.2	(3,-1,-2,1)
70.05	1.3432	6.3	(3,0,-3,0)
74.42	1.2748	4.4	(3,-1,-2,2)
77.61	1.2302	12.2	(2,0,-2,3)
82.87	1.1650	2.3	(0,0,0,4)
82.98	1.1637	8.2	(3,0,-3,2)
83.02	1.1632	6.7	(4,-2,-2,0)
87.08	1.1192	2.0	(1,0,-1,4)
87.23	1.1176	2.1	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-1.99375

eV/atom

Energy/atom

-6.85932

eV/atom

Energy above Hull

0.5094

eV/atom

Uncorrected Energy

-6.3441

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

1.0015

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0792

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

O · 0.750

Related Tasks

Related computation task IDs (5)

aaadaxqr aaadoqdw aaadvumn aaaeqlcw aaafbkhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984359

Reference Citation

The crystal structure and related material properties of DyO3 were obtained from the Materials Project database (MP-ID: mp-984359, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_DyO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65296398
_cell_length_b   4.65296398
_cell_length_c   4.65995100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyO3
_chemical_formula_sum   'Dy2 O6'
_cell_volume   87.37181623
_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
  Dy  Dy0  1  0.33333300  0.66666700  0.75000000  1.0
  Dy  Dy1  1  0.66666700  0.33333300  0.25000000  1.0
  O  O2  1  0.18102200  0.36204400  0.25000000  1.0
  O  O3  1  0.63795600  0.81897800  0.25000000  1.0
  O  O4  1  0.18102200  0.81897800  0.25000000  1.0
  O  O5  1  0.81897800  0.63795600  0.75000000  1.0
  O  O6  1  0.36204400  0.18102200  0.75000000  1.0
  O  O7  1  0.81897800  0.18102200  0.75000000  1.0

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