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Er5ThCoNi

High-Entropy Materials HEA

MP-ID: mp-3254523 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Er5ThCoNi
MP-ID
mp-3254523
Elements
4
Sites
16
Density
9.7898
g/cm³
Volume
402.32
ų
Cell a
6.2410
Å
Cell b
6.8021
Å
Cell c
9.4772
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
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
9.33 9.4772 3.1 (0,0,1)
14.19 6.2410 1.5 (1,0,0)
18.73 4.7386 2.0 (0,0,2)
21.48 4.1373 2.0 (1,1,1)
27.02 3.3001 22.1 (1,1,2)
27.87 3.2012 19.1 (0,2,1)
28.61 3.1205 14.0 (2,0,0)
29.92 2.9864 14.7 (1,2,0)
31.41 2.8483 44.6 (1,2,1)
31.54 2.8363 39.2 (2,1,0)
31.75 2.8186 100.0 (1,0,3)
32.40 2.7631 42.9 (0,2,2)
32.96 2.7172 67.4 (2,1,1)
34.41 2.6062 7.8 (2,0,2)
34.44 2.6039 36.5 (1,1,3)
35.53 2.5265 56.6 (1,2,2)
36.94 2.4336 11.0 (2,1,2)
37.98 2.3693 7.3 (0,0,4)
38.91 2.3146 16.8 (0,2,3)
39.18 2.2993 1.5 (2,2,0)
40.36 2.2345 13.5 (2,2,1)
42.42 2.1311 17.8 (1,3,0)
42.85 2.1105 3.5 (2,1,3)
42.94 2.1062 3.3 (1,1,4)
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Energy Properties

Formation Energy/atom
-0.19786
eV/atom
Energy/atom
-33.73766
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.7377
eV/atom
Volume/atom
25.15
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
1.7111
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.004250
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0735
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9254
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.674%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2801
smaller = more stable mixing
VEC
10.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7744
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3254523
Reference Citation

The crystal structure and related material properties of Er5ThCoNi were obtained from the Materials Project database (MP-ID: mp-3254523, 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_Er5ThCoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24096295
_cell_length_b   6.80213981
_cell_length_c   9.47719522
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5ThCoNi
_chemical_formula_sum   'Er10 Th2 Co2 Ni2'
_cell_volume   402.32496779
_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
  Er  Er0  1  0.32492303  0.67008117  0.06900070  1.0
  Er  Er1  1  0.17507697  0.17008117  0.43099930  1.0
  Er  Er2  1  0.67762147  0.32901085  0.56897733  1.0
  Er  Er3  1  0.82237853  0.82901085  0.93102267  1.0
  Er  Er4  1  0.67762147  0.32901085  0.93102267  1.0
  Er  Er5  1  0.82237853  0.82901085  0.56897733  1.0
  Er  Er6  1  0.32492303  0.67008117  0.43099930  1.0
  Er  Er7  1  0.17507697  0.17008117  0.06900070  1.0
  Er  Er8  1  0.14514608  0.46436561  0.75000000  1.0
  Er  Er9  1  0.35485392  0.96436561  0.75000000  1.0
  Th  Th10  1  0.85271615  0.55197350  0.25000000  1.0
  Th  Th11  1  0.64728385  0.05197350  0.25000000  1.0
  Co  Co12  1  0.03174034  0.87161986  0.25000000  1.0
  Co  Co13  1  0.46825966  0.37161986  0.25000000  1.0
  Ni  Ni14  1  0.94594823  0.11385801  0.75000000  1.0
  Ni  Ni15  1  0.55405177  0.61385801  0.75000000  1.0
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