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Ba(CuO)2

Elasticity Data ELA

MP-ID: mp-7374 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ba(CuO)2
MP-ID
mp-7374
Elements
3
Sites
10
Density
5.9074
g/cm³
Volume
166.64
ų
Cell a
5.7392
Å
Cell b
5.7392
Å
Cell c
6.4858
Å
α Angle
116.26
°
β Angle
116.26
°
γ Angle
90.00
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.77 4.9921 6.9 (1,0,0)
28.19 3.1656 35.1 (1,1,0)
28.19 3.1656 11.7 (1,1,-2)
30.75 2.9079 56.6 (1,0,1)
30.75 2.9079 56.6 (1,0,-2)
31.17 2.8696 53.0 (2,0,-1)
35.98 2.4960 25.2 (2,0,0)
35.98 2.4960 25.2 (2,0,-2)
36.10 2.4878 100.0 (2,-1,0)
36.10 2.4878 33.3 (2,1,-2)
44.35 2.0425 1.5 (2,-1,1)
47.65 1.9086 13.7 (1,0,2)
47.65 1.9086 13.7 (1,0,-3)
47.94 1.8976 14.6 (2,0,1)
47.94 1.8976 14.6 (2,0,-3)
53.65 1.7083 11.0 (3,-1,0)
53.65 1.7083 4.4 (3,-1,-2)
53.65 1.7083 2.2 (3,1,-3)
55.20 1.6640 10.2 (3,0,0)
55.20 1.6640 10.2 (3,0,-3)
58.29 1.5828 13.5 (2,2,0)
58.29 1.5828 27.0 (2,-2,2)
58.29 1.5828 13.5 (2,2,-4)
58.72 1.5724 11.7 (3,-2,0)
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Energy Properties

Formation Energy/atom
-1.61659
eV/atom
Energy/atom
-5.61925
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.4958
eV/atom
Volume/atom
16.66
ų
c/a Ratio
1.1301

Electronic Properties

Metallic
Non-metal
Band Gap
1.386
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
56.503
GPa
GVRH
21.409
GPa
Young's Modulus E
57.025
GPa
Poisson Ratio ν
0.332
Pugh Ratio K/G
2.639
Vickers Hardness Est.
0.857
GPa
Ductility
Brittle
Anisotropy
0.535
Lame λ
42.230
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5350
Homogeneous Poisson ν
0.3320
Debye Temperature
329.9
K
Sound Velocity
2,135.2
m/s
Homogeneity
0.3320

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7374
Reference Citation

The crystal structure and related material properties of Ba(CuO)2 were obtained from the Materials Project database (MP-ID: mp-7374, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba(CuO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73915136
_cell_length_b   5.73915210
_cell_length_c   6.48579350
_cell_angle_alpha   116.25966457
_cell_angle_beta   116.25966100
_cell_angle_gamma   90.00001223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(CuO)2
_chemical_formula_sum   'Ba2 Cu4 O4'
_cell_volume   166.64280981
_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
  Ba  Ba0  1  0.87500000  0.12500000  0.75000000  1.0
  Ba  Ba1  1  0.12500000  0.87500000  0.25000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.00000000  1.0
  O  O6  1  0.61217328  0.86217328  0.22434656  1.0
  O  O7  1  0.86217328  0.61217328  0.72434656  1.0
  O  O8  1  0.38782672  0.13782672  0.77565344  1.0
  O  O9  1  0.13782672  0.38782672  0.27565344  1.0
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