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CaEr(NiIr)2

High-Entropy Materials HEA

MP-ID: mp-3245250 · Space group: Imm2 (#44)

Basic Information

Formula
CaEr(NiIr)2
MP-ID
mp-3245250
Elements
4
Sites
6
Density
12.1226
g/cm³
Volume
97.14
ų
Cell a
5.1546
Å
Cell b
5.1546
Å
Cell c
5.0341
Å
α Angle
60.77
°
β Angle
60.77
°
γ Angle
62.12
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
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
20.71 4.2898 7.1 (1,0,0)
21.48 4.1361 53.1 (1,1,1)
24.34 3.6562 9.9 (1,0,1)
24.54 3.6278 23.9 (1,1,0)
34.84 2.5752 22.7 (2,1,1)
35.67 2.5171 25.5 (1,1,2)
40.32 2.2370 100.0 (1,-1,1)
40.99 2.2016 14.2 (2,1,0)
41.42 2.1800 46.3 (2,2,1)
41.60 2.1709 27.0 (2,1,2)
42.13 2.1449 42.7 (2,0,0)
43.77 2.0680 38.3 (2,2,2)
49.88 1.8281 8.7 (2,0,2)
50.30 1.8139 4.3 (2,2,0)
54.42 1.6860 9.3 (3,1,1)
54.90 1.6723 1.1 (2,-1,1)
55.45 1.6572 1.2 (3,2,2)
56.27 1.6349 4.3 (2,2,3)
56.36 1.6326 10.8 (3,1,2)
56.65 1.6249 2.1 (3,2,1)
61.01 1.5187 4.4 (2,-1,-1)
61.92 1.4985 10.7 (3,1,0)
63.54 1.4642 3.9 (3,2,3)
65.25 1.4299 3.4 (3,0,0)
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Energy Properties

Formation Energy/atom
-0.57292
eV/atom
Energy/atom
-28.84723
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.8472
eV/atom
Volume/atom
16.19
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
0.0091
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
1.2242
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.558%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4616
smaller = more stable mixing
VEC
8.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.837
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3245250
Reference Citation

The crystal structure and related material properties of CaEr(NiIr)2 were obtained from the Materials Project database (MP-ID: mp-3245250, 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_CaEr(NiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15455717
_cell_length_b   5.15455718
_cell_length_c   5.03413927
_cell_angle_alpha   60.76982772
_cell_angle_beta   60.76982764
_cell_angle_gamma   62.12164660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaEr(NiIr)2
_chemical_formula_sum   'Ca1 Er1 Ni2 Ir2'
_cell_volume   97.13960276
_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
  Ca  Ca0  1  0.00202748  0.00202748  0.99797252  1.0
  Er  Er1  1  0.75010055  0.75010055  0.74989945  1.0
  Ni  Ni2  1  0.37461943  0.37461943  0.37507257  1.0
  Ni  Ni3  1  0.37461943  0.37461943  0.87568857  1.0
  Ir  Ir4  1  0.87450590  0.37412721  0.37568295  1.0
  Ir  Ir5  1  0.37412721  0.87450590  0.37568295  1.0
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