Basic Information
Formula
CuSe2O5
MP-ID
mp-3199
Elements
3
Sites
16
Density
4.4792
g/cm³
Volume
223.52
ų
Cell a
4.9726
Å
Cell b
6.6600
Å
Cell c
7.8394
Å
α Angle
110.21
°
β Angle
90.00
°
γ Angle
111.93
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
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 |
|---|---|---|---|
| 15.45 | 5.7339 | 26.9 | (0,1,0) |
| 19.46 | 4.5623 | 4.7 | (1,-1,0) |
| 19.46 | 4.5620 | 4.7 | (1,0,0) |
| 21.40 | 4.1520 | 26.3 | (1,-1,1) |
| 21.40 | 4.1517 | 26.3 | (1,0,-1) |
| 23.59 | 3.7721 | 4.1 | (0,1,-2) |
| 28.36 | 3.1469 | 6.4 | (1,-2,1) |
| 28.36 | 3.1465 | 6.4 | (1,1,-1) |
| 29.04 | 3.0750 | 100.0 | (1,-1,2) |
| 29.04 | 3.0749 | 100.0 | (1,0,-2) |
| 29.47 | 3.0308 | 56.0 | (1,-2,0) |
| 29.48 | 3.0305 | 56.0 | (1,1,0) |
| 31.20 | 2.8670 | 25.7 | (0,2,0) |
| 31.74 | 2.8191 | 37.2 | (0,2,-2) |
| 32.39 | 2.7642 | 7.5 | (1,-2,2) |
| 32.39 | 2.7639 | 7.5 | (1,1,-2) |
| 33.71 | 2.6588 | 1.6 | (1,-1,-2) |
| 33.71 | 2.6588 | 1.6 | (1,0,2) |
| 33.74 | 2.6567 | 37.0 | (0,1,2) |
| 35.28 | 2.5438 | 12.0 | (1,-2,-1) |
| 35.28 | 2.5437 | 12.0 | (1,1,1) |
| 36.13 | 2.4863 | 13.9 | (2,-1,0) |
| 38.26 | 2.3527 | 5.3 | (2,-1,1) |
| 38.26 | 2.3527 | 5.3 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-1.13369
eV/atom
Energy/atom
-5.61254
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.4518
eV/atom
Volume/atom
13.97
ų
c/a Ratio
1.5765
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.008950
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.546
Family
O-rich Multi-Component
Matrix Element
O · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3199
Reference Citation
The crystal structure and related material properties of CuSe2O5 were obtained from the Materials Project database (MP-ID: mp-3199, 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_CuSe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97256990
_cell_length_b 6.65996101
_cell_length_c 7.83935619
_cell_angle_alpha 110.20769561
_cell_angle_beta 89.99678707
_cell_angle_gamma 111.92741012
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSe2O5
_chemical_formula_sum 'Cu2 Se4 O10'
_cell_volume 223.51876103
_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
Cu Cu0 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0
Se Se2 1 0.20609963 0.28067525 0.33057011 1.0
Se Se3 1 0.92535327 0.71929014 0.16937688 1.0
Se Se4 1 0.79390037 0.71932475 0.66942989 1.0
Se Se5 1 0.07464673 0.28070886 0.83062312 1.0
O O6 1 0.39949258 0.25180548 0.49139475 1.0
O O7 1 0.14756566 0.74814649 0.00848133 1.0
O O8 1 0.60050742 0.74819452 0.50860525 1.0
O O9 1 0.85243534 0.25185351 0.99151867 1.0
O O10 1 0.39723140 0.24977319 0.15401450 1.0
O O11 1 0.14752292 0.75026036 0.34586401 1.0
O O12 1 0.11247805 -0.00002432 0.74999701 1.0
O O13 1 0.88752195 0.00002432 0.25000299 1.0
O O14 1 0.85247708 0.24973964 0.65413599 1.0
O O15 1 0.60276860 0.75022681 0.84598550 1.0
