Er12Ni3BiRu2

High-Entropy Materials HEA

MP-ID: mp-3294610 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Er12Ni3BiRu2

MP-ID

mp-3294610

Elements

Sites

Density

9.9863

g/cm³

Volume

431.39

Å³

Cell a

8.2506

Cell b

8.2506

Cell c

8.2506

α Angle

110.16

β Angle

111.80

γ Angle

106.50

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.11	6.7510	2.1	(1,0,0)
18.79	4.7226	1.3	(1,-1,-1)
19.19	4.6257	1.7	(1,-1,1)
22.98	3.8698	3.5	(2,-1,-1)
23.23	3.8292	1.9	(2,-1,0)
26.40	3.3755	8.6	(2,0,0)
26.98	3.3046	1.2	(2,-2,0)
28.72	3.1079	9.6	(1,2,-1)
28.79	3.1008	11.6	(2,1,-1)
29.79	2.9996	24.9	(1,-2,-1)
29.98	2.9806	5.1	(2,-2,-1)
30.49	2.9315	34.9	(2,-2,1)
32.61	2.7462	100.0	(3,-1,-1)
34.78	2.5797	13.6	(3,0,-1)
34.78	2.5797	40.9	(2,1,0)
35.17	2.5516	50.9	(3,-1,-2)
35.17	2.5516	17.0	(2,0,-3)
35.62	2.5206	2.3	(2,0,1)
35.67	2.5168	14.3	(3,-2,-1)
35.67	2.5168	14.3	(0,1,2)
35.95	2.4981	6.4	(3,-2,0)
35.95	2.4981	19.3	(2,-3,1)
36.40	2.4684	17.5	(2,2,-2)
38.11	2.3613	6.2	(2,-2,-2)

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Energy Properties

Formation Energy/atom

-0.45371

eV/atom

Energy/atom

-31.14269

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1427

eV/atom

Volume/atom

23.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1220

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

20.8218

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3776

smaller = more stable mixing

VEC

10.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.703

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294610

Reference Citation

The crystal structure and related material properties of Er12Ni3BiRu2 were obtained from the Materials Project database (MP-ID: mp-3294610, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Er12Ni3BiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25060428
_cell_length_b   8.25060345
_cell_length_c   8.25060262
_cell_angle_alpha   110.16493455
_cell_angle_beta   111.79795641
_cell_angle_gamma   106.49558766
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er12Ni3BiRu2
_chemical_formula_sum   'Er12 Ni3 Bi1 Ru2'
_cell_volume   431.38827416
_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  0.27542110  0.18094045  0.45636255  1.0
  Er  Er1  1  0.72048762  0.82424578  0.54473241  1.0
  Er  Er2  1  0.27951238  0.82424578  0.10375816  1.0
  Er  Er3  1  0.72457890  0.18094045  0.90552036  1.0
  Er  Er4  1  0.63310395  0.31770693  0.31049217  1.0
  Er  Er5  1  0.36689605  0.67738622  0.68460297  1.0
  Er  Er6  1  0.00721676  0.31770693  0.68460297  1.0
  Er  Er7  1  0.99278324  0.67738622  0.31049217  1.0
  Er  Er8  1  0.22164001  0.40946857  0.18782956  1.0
  Er  Er9  1  0.78255970  0.58931172  0.80675102  1.0
  Er  Er10  1  0.21744030  0.02419132  0.80675102  1.0
  Er  Er11  1  0.77835999  0.96618955  0.18782956  1.0
  Ni  Ni12  1  0.00000000  0.65260746  0.65260746  1.0
  Ni  Ni13  1  0.38423061  0.88789550  0.50366589  1.0
  Ni  Ni14  1  0.61576939  0.11943527  0.50366589  1.0
  Bi  Bi15  1  0.50000000  0.49962968  0.99962968  1.0
  Ru  Ru16  1  0.00000000  0.35137111  0.35137111  1.0
  Ru  Ru17  1  1.00000000  0.99933807  0.99933807  1.0

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