Basic Information
Formula
Er2Ni2Ag
MP-ID
mp-3251423
Elements
3
Sites
5
Density
9.9357
g/cm³
Volume
93.55
ų
Cell a
3.6022
Å
Cell b
3.7780
Å
Cell c
7.1291
Å
α Angle
74.63
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.88 | 6.8743 | 2.1 | (0,0,1) |
| 24.43 | 3.6430 | 1.8 | (0,1,0) |
| 24.43 | 3.6430 | 1.8 | (0,1,1) |
| 24.72 | 3.6022 | 3.1 | (1,0,0) |
| 25.92 | 3.4371 | 11.3 | (0,0,2) |
| 27.96 | 3.1907 | 1.4 | (1,0,1) |
| 30.67 | 2.9152 | 19.4 | (0,1,-1) |
| 30.67 | 2.9152 | 19.4 | (0,1,2) |
| 35.03 | 2.5615 | 100.0 | (1,1,0) |
| 36.12 | 2.4867 | 73.0 | (1,0,2) |
| 39.32 | 2.2914 | 9.7 | (0,0,3) |
| 39.78 | 2.2661 | 17.9 | (1,1,-1) |
| 39.78 | 2.2661 | 17.9 | (1,1,2) |
| 40.58 | 2.2232 | 18.9 | (0,1,-2) |
| 40.58 | 2.2232 | 18.9 | (0,1,3) |
| 48.09 | 1.8919 | 2.0 | (1,1,-2) |
| 48.17 | 1.8890 | 23.7 | (0,2,1) |
| 50.68 | 1.8011 | 20.3 | (2,0,0) |
| 52.51 | 1.7427 | 10.0 | (0,1,-3) |
| 53.31 | 1.7186 | 4.8 | (0,0,4) |
| 55.51 | 1.6555 | 1.5 | (0,2,-1) |
| 55.51 | 1.6555 | 1.5 | (0,2,3) |
| 57.79 | 1.5954 | 2.7 | (2,0,2) |
| 58.87 | 1.5687 | 8.3 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.41715
eV/atom
Energy/atom
-23.05118
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.0512
eV/atom
Volume/atom
18.71
ų
c/a Ratio
1.9791
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
3.2479
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.441%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3316
smaller = more stable mixing
VEC
11.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.480
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251423
Reference Citation
The crystal structure and related material properties of Er2Ni2Ag were obtained from the Materials Project database (MP-ID: mp-3251423, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Er2Ni2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60222281
_cell_length_b 3.77804025
_cell_length_c 7.12909899
_cell_angle_alpha 74.63464981
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Ni2Ag
_chemical_formula_sum 'Er2 Ni2 Ag1'
_cell_volume 93.55436768
_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
Er Er0 1 0.49999900 0.36560420 0.26878960 1.0
Er Er1 1 0.49999900 0.63439580 0.73121140 1.0
Ni Ni2 1 0.00000000 0.80119465 0.39761170 1.0
Ni Ni3 1 0.00000000 0.19880535 0.60238930 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
