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Ba2YbCrN4

High-Entropy Materials HEA

MP-ID: mp-3316811 · Space group: Fddd (#70)

Basic Information

Formula
Ba2YbCrN4
MP-ID
mp-3316811
Elements
4
Sites
32
Density
6.9327
g/cm³
Volume
532.43
ų
Cell a
10.5298
Å
Cell b
10.2223
Å
Cell c
7.8050
Å
α Angle
70.01
°
β Angle
65.83
°
γ Angle
44.16
°
Space Group
Fddd
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
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
12.47 7.1010 4.7 (1,0,0)
12.47 7.1007 4.7 (0,1,0)
12.47 7.1006 4.7 (0,0,1)
12.47 7.1005 4.7 (1,1,1)
18.98 4.6764 2.5 (2,1,0)
18.98 4.6762 2.5 (1,1,-1)
18.98 4.6761 2.5 (2,2,1)
18.98 4.6761 2.5 (1,2,0)
19.77 4.4896 4.7 (1,0,-1)
19.78 4.4894 4.7 (1,2,1)
22.91 3.8813 25.5 (1,-1,0)
22.91 3.8811 25.5 (1,1,2)
25.07 3.5518 1.0 (2,0,1)
25.07 3.5517 1.0 (1,-1,1)
25.07 3.5517 1.0 (2,1,2)
25.07 3.5516 1.0 (1,0,2)
27.22 3.2763 5.0 (1,-1,-1)
27.22 3.2763 5.0 (0,2,1)
27.22 3.2762 5.0 (0,1,2)
27.22 3.2762 5.0 (1,2,2)
27.86 3.2022 15.9 (3,2,0)
27.86 3.2021 15.9 (2,2,-1)
27.86 3.2021 15.9 (3,3,1)
27.86 3.2020 15.9 (2,3,0)
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Energy Properties

Formation Energy/atom
-1.11915
eV/atom
Energy/atom
-18.75876
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.7588
eV/atom
Volume/atom
16.64
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.9850
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.007480
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.3098
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.283%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9782
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3316811
Reference Citation

The crystal structure and related material properties of Ba2YbCrN4 were obtained from the Materials Project database (MP-ID: mp-3316811, 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_Ba2YbCrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.52977784
_cell_length_b   10.22228161
_cell_length_c   7.80501839
_cell_angle_alpha   70.01225633
_cell_angle_beta   65.83347391
_cell_angle_gamma   44.15718809
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YbCrN4
_chemical_formula_sum   'Ba8 Yb4 Cr4 N16'
_cell_volume   532.42798778
_cell_formula_units_Z   4
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  0.57819729  0.92180458  0.92180344  1.0
  Ba  Ba1  1  0.92180070  0.57820141  0.57819525  1.0
  Ba  Ba2  1  0.32819930  0.67179859  0.67180475  1.0
  Ba  Ba3  1  0.11012551  0.11014621  0.88988289  1.0
  Ba  Ba4  1  0.13987449  0.13985379  0.36011711  1.0
  Ba  Ba5  1  0.36011483  0.36013261  0.13989680  1.0
  Ba  Ba6  1  0.67180271  0.32819542  0.32819656  1.0
  Ba  Ba7  1  0.88988517  0.88986739  0.11010320  1.0
  Yb  Yb8  1  0.33754919  0.33755480  0.66245112  1.0
  Yb  Yb9  1  0.91245081  0.91244520  0.58754888  1.0
  Yb  Yb10  1  0.66245273  0.66243518  0.33754495  1.0
  Yb  Yb11  1  0.58754727  0.58756482  0.91245505  1.0
  Cr  Cr12  1  0.49279625  0.00720045  0.49277217  1.0
  Cr  Cr13  1  0.00721028  0.49281040  0.00721889  1.0
  Cr  Cr14  1  0.75720375  0.24279955  0.75722783  1.0
  Cr  Cr15  1  0.24278972  0.75718960  0.24278111  1.0
  N  N16  1  0.01237128  0.64908660  0.82751581  1.0
  N  N17  1  0.70376088  0.28279667  0.98588225  1.0
  N  N18  1  0.64905412  0.01239008  0.51102652  1.0
  N  N19  1  0.51104703  0.82750501  0.64904707  1.0
  N  N20  1  0.23762872  0.60091340  0.42248419  1.0
  N  N21  1  0.73895297  0.42249499  0.60095293  1.0
  N  N22  1  0.98584107  0.02759096  0.70378468  1.0
  N  N23  1  0.54623912  0.96720333  0.26411775  1.0
  N  N24  1  0.42248863  0.73895252  0.23757483  1.0
  N  N25  1  0.96721127  0.54623355  0.22244121  1.0
  N  N26  1  0.28278873  0.70376645  0.02755879  1.0
  N  N27  1  0.82751137  0.51104748  0.01242517  1.0
  N  N28  1  0.22240701  0.26416317  0.96724049  1.0
  N  N29  1  0.60094588  0.23760992  0.73897348  1.0
  N  N30  1  0.26415893  0.22240904  0.54621532  1.0
  N  N31  1  0.02759299  0.98583683  0.28275951  1.0
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