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Ba2ErCu3O7

High-Entropy Materials HEA

MP-ID: mp-622110 · Space group: Pmmm (#47)

Basic Information

Formula
Ba2ErCu3O7
MP-ID
mp-622110
Elements
4
Sites
13
Density
6.9534
g/cm³
Volume
177.81
ų
Cell a
3.8348
Å
Cell b
3.9331
Å
Cell c
11.7888
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.50 11.7888 29.2 (0,0,1)
15.03 5.8944 1.2 (0,0,2)
22.61 3.9331 14.2 (0,1,0)
22.63 3.9296 13.1 (0,0,3)
23.19 3.8348 8.9 (1,0,0)
24.41 3.6467 3.4 (1,0,1)
32.20 2.7799 91.4 (0,1,3)
32.61 2.7457 95.9 (1,1,0)
32.63 2.7445 100.0 (1,0,3)
38.16 2.3585 8.6 (0,1,4)
38.17 2.3578 4.8 (0,0,5)
38.53 2.3368 6.1 (1,0,4)
40.06 2.2507 30.4 (1,1,3)
45.13 2.0090 2.3 (1,1,4)
46.16 1.9666 28.9 (0,2,0)
46.20 1.9648 17.6 (0,0,6)
47.42 1.9174 26.6 (2,0,0)
51.06 1.7888 1.3 (1,1,5)
52.00 1.7586 3.1 (0,2,3)
52.03 1.7577 3.5 (0,1,6)
52.28 1.7499 2.4 (1,2,0)
52.32 1.7486 2.5 (1,0,6)
53.14 1.7235 3.1 (2,1,0)
53.15 1.7232 2.9 (2,0,3)
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Energy Properties

Formation Energy/atom
-2.19326
eV/atom
Energy/atom
-6.45011
eV/atom
Energy above Hull
0.0334
eV/atom
Uncorrected Energy
-6.0802
eV/atom
Volume/atom
13.68
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.538
Element Family
Metalloid-Nonmetal
Solute Fraction
0.462
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1570
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6192
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.110%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0389
smaller = more stable mixing
VEC
5.923
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8346
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-622110
Reference Citation

The crystal structure and related material properties of Ba2ErCu3O7 were obtained from the Materials Project database (MP-ID: mp-622110, 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_Ba2ErCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83476200
_cell_length_b   3.93312500
_cell_length_c   11.78876900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ErCu3O7
_chemical_formula_sum   'Ba2 Er1 Cu3 O7'
_cell_volume   177.80526718
_cell_formula_units_Z   1
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  0.00000000  0.50000000  0.31823300  1.0
  Ba  Ba1  1  0.00000000  0.50000000  0.68176700  1.0
  Er  Er2  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.14435600  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.85564400  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0
  O  O6  1  0.50000000  0.50000000  0.12012100  1.0
  O  O7  1  0.50000000  0.50000000  0.87987900  1.0
  O  O8  1  0.50000000  0.00000000  0.66031600  1.0
  O  O9  1  0.00000000  0.00000000  0.11797400  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.00000000  0.00000000  0.88202600  1.0
  O  O12  1  0.50000000  0.00000000  0.33968400  1.0
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