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CuBiSeO

Elasticity Data ELA

MP-ID: mp-23116 · Space group: P4/nmm (#129)

Basic Information

Formula
CuBiSeO
MP-ID
mp-23116
Elements
4
Sites
8
Density
8.6278
g/cm³
Volume
141.46
ų
Cell a
3.9497
Å
Cell b
3.9497
Å
Cell c
9.0675
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
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.75 9.0675 7.1 (0,0,1)
24.58 3.6211 17.0 (1,0,1)
29.55 3.0225 8.4 (0,0,3)
30.01 2.9781 100.0 (1,0,2)
32.05 2.7929 23.2 (1,1,0)
33.58 2.6691 22.5 (1,1,1)
37.47 2.4003 9.3 (1,0,3)
37.83 2.3779 21.3 (1,1,2)
39.76 2.2669 3.1 (0,0,4)
44.15 2.0512 1.3 (1,1,3)
45.95 1.9749 29.7 (2,0,0)
46.17 1.9661 9.5 (1,0,4)
50.31 1.8135 2.4 (0,0,5)
51.95 1.7601 28.0 (1,1,4)
52.80 1.7338 4.9 (2,1,1)
55.59 1.6532 6.2 (2,0,3)
55.78 1.6481 4.8 (1,0,5)
55.86 1.6459 35.7 (2,1,2)
60.73 1.5250 4.7 (2,1,3)
61.34 1.5113 3.3 (0,0,6)
62.36 1.4891 3.7 (2,0,4)
66.21 1.4115 3.8 (1,0,6)
67.02 1.3964 9.5 (2,2,0)
67.19 1.3933 6.3 (2,1,4)
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Energy Properties

Formation Energy/atom
-0.83286
eV/atom
Energy/atom
-4.94114
eV/atom
Energy above Hull
0.0913
eV/atom
Uncorrected Energy
-4.7694
eV/atom
Volume/atom
17.68
ų
c/a Ratio
2.2957

Electronic Properties

Metallic
Non-metal
Band Gap
0.301
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
72.930
GPa
GVRH
30.493
GPa
Young's Modulus E
80.289
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.392
Vickers Hardness Est.
2.324
GPa
Ductility
Brittle
Anisotropy
0.374
Lame λ
52.601
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.250
Element Family
3d-TM
Solute Fraction
0.750
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3740
Homogeneous Poisson ν
0.3170
Debye Temperature
265.6
K
Sound Velocity
2,104.3
m/s
Homogeneity
0.3170

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-23116
Reference Citation

The crystal structure and related material properties of CuBiSeO were obtained from the Materials Project database (MP-ID: mp-23116, database version v2026.09.28).

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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CuBiSeO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94971300
_cell_length_b   3.94971300
_cell_length_c   9.06750500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBiSeO
_chemical_formula_sum   'Cu2 Bi2 Se2 O2'
_cell_volume   141.45518876
_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  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi2  1  0.00000000  0.50000000  0.86017900  1.0
  Bi  Bi3  1  0.50000000  0.00000000  0.13982100  1.0
  Se  Se4  1  0.50000000  0.00000000  0.67282400  1.0
  Se  Se5  1  0.00000000  0.50000000  0.32717600  1.0
  O  O6  1  0.50000000  0.50000000  0.00000000  1.0
  O  O7  1  0.00000000  0.00000000  0.00000000  1.0
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