DyCuSeO
Elasticity Data ELAMP-ID: mp-9304 · Space group: P4/nmm (#129)
Basic Information
Formula
DyCuSeO
MP-ID
mp-9304
Elements
4
Sites
8
Density
8.0391
g/cm³
Volume
132.61
ų
Cell a
3.8880
Å
Cell b
3.8880
Å
Cell c
8.7726
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.08 | 8.7726 | 4.7 | (0,0,1) |
| 20.25 | 4.3863 | 1.1 | (0,0,2) |
| 25.05 | 3.5546 | 6.1 | (1,0,1) |
| 30.57 | 2.9242 | 4.9 | (0,0,3) |
| 30.73 | 2.9095 | 100.0 | (1,0,2) |
| 32.57 | 2.7492 | 20.9 | (1,1,0) |
| 34.18 | 2.6234 | 26.9 | (1,1,1) |
| 38.52 | 2.3370 | 19.1 | (1,0,3) |
| 38.65 | 2.3295 | 23.7 | (1,1,2) |
| 41.16 | 2.1932 | 1.6 | (0,0,4) |
| 46.73 | 1.9440 | 34.0 | (2,0,0) |
| 47.60 | 1.9102 | 5.3 | (1,0,4) |
| 52.13 | 1.7545 | 5.8 | (0,0,5) |
| 53.44 | 1.7145 | 27.4 | (1,1,4) |
| 53.74 | 1.7056 | 1.7 | (2,1,1) |
| 56.87 | 1.6189 | 3.6 | (2,0,3) |
| 56.97 | 1.6164 | 34.7 | (2,1,2) |
| 57.64 | 1.5992 | 2.6 | (1,0,5) |
| 62.11 | 1.4945 | 9.4 | (2,1,3) |
| 62.83 | 1.4790 | 3.6 | (1,1,5) |
| 63.64 | 1.4621 | 1.7 | (0,0,6) |
| 64.00 | 1.4548 | 2.1 | (2,0,4) |
| 68.23 | 1.3746 | 10.5 | (2,2,0) |
| 68.57 | 1.3685 | 2.7 | (1,0,6) |
Energy Properties
Formation Energy/atom
-2.14714
eV/atom
Energy/atom
-6.43750
eV/atom
Energy above Hull
0.0753
eV/atom
Uncorrected Energy
-6.2658
eV/atom
Volume/atom
16.58
ų
c/a Ratio
2.2563
Electronic Properties
Metallic
Non-metal
Band Gap
1.185
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
82.277
GPa
GVRH
38.336
GPa
Young's Modulus E
99.547
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.146
Vickers Hardness Est.
3.909
GPa
Ductility
Brittle
Anisotropy
0.678
Lame λ
56.720
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6780
Homogeneous Poisson ν
0.2980
Debye Temperature
488.4
K
Sound Velocity
2,438.7
m/s
Homogeneity
0.2980
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9304
Reference Citation
The crystal structure and related material properties of DyCuSeO were obtained from the Materials Project database (MP-ID: mp-9304, 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
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Raw CIF Data
# generated using pymatgen
data_DyCuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88800700
_cell_length_b 3.88800700
_cell_length_c 8.77260600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCuSeO
_chemical_formula_sum 'Dy2 Cu2 Se2 O2'
_cell_volume 132.61196210
_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 0.00000000 0.50000000 0.87153600 1.0
Dy Dy1 1 0.50000000 0.00000000 0.12846400 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
Se Se4 1 0.50000000 0.00000000 0.68314900 1.0
Se Se5 1 0.00000000 0.50000000 0.31685100 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
