Er12Co4HgRu

High-Entropy Materials HEA

MP-ID: mp-3296082 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Er12Co4HgRu

MP-ID

mp-3296082

Elements

Sites

Density

10.2037

g/cm³

Volume

414.09

Å³

Cell a

8.1364

Cell b

8.1364

Cell c

8.1364

α Angle

110.79

β Angle

110.59

γ Angle

107.06

Space Group

Immm

Point Group

mmm

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
26.68	3.3411	2.9	(2,0,-2)
26.68	3.3411	2.9	(0,2,0)
27.26	3.2714	1.1	(0,0,2)
29.33	3.0451	3.7	(1,2,-2)
29.33	3.0451	3.7	(2,1,-1)
29.34	3.0443	10.6	(2,1,-2)
30.38	2.9419	21.3	(1,-2,2)
30.45	2.9353	1.5	(2,-1,-2)
30.52	2.9290	4.0	(1,-1,2)
30.58	2.9232	27.1	(1,-1,-2)
33.06	2.7098	100.0	(3,-1,-1)
35.30	2.5427	41.5	(2,1,-3)
35.84	2.5053	46.5	(0,2,-3)
35.90	2.5017	1.5	(3,-1,-2)
36.20	2.4816	17.6	(0,1,-3)
36.23	2.4794	9.7	(1,0,-3)
36.23	2.4794	9.7	(2,-3,0)
37.18	2.4182	15.1	(2,2,-2)
38.88	2.3161	6.8	(2,-2,2)
38.98	2.3104	20.9	(2,-2,-2)
39.74	2.2683	5.0	(2,2,-3)
40.50	2.2274	5.1	(3,0,-3)
42.15	2.1437	4.4	(1,3,-3)
43.31	2.0889	1.7	(1,-3,3)

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Energy Properties

Formation Energy/atom

-0.24864

eV/atom

Energy/atom

-29.96167

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9617

eV/atom

Volume/atom

23.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5712

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001380

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

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

22.0952

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.442%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3432

smaller = more stable mixing

VEC

11.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.610

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296082

Reference Citation

The crystal structure and related material properties of Er12Co4HgRu were obtained from the Materials Project database (MP-ID: mp-3296082, 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_Er12Co4HgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13638005
_cell_length_b   8.13637964
_cell_length_c   8.13638055
_cell_angle_alpha   110.78878384
_cell_angle_beta   110.59420861
_cell_angle_gamma   107.05737013
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er12Co4HgRu
_chemical_formula_sum   'Er12 Co4 Hg1 Ru1'
_cell_volume   414.09024372
_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  0.18406476  0.28479470  0.46885845  1.0
  Er  Er1  1  0.81593524  0.71520530  0.53114155  1.0
  Er  Er2  1  0.18406476  0.71520530  0.89927006  1.0
  Er  Er3  1  0.81593524  0.28479470  0.10072994  1.0
  Er  Er4  1  0.31418268  0.61788287  0.30370020  1.0
  Er  Er5  1  0.68581732  0.38211713  0.69629980  1.0
  Er  Er6  1  0.31418268  0.01048248  0.69629980  1.0
  Er  Er7  1  0.68581732  0.98951752  0.30370020  1.0
  Er  Er8  1  0.41349328  0.21950413  0.19398915  1.0
  Er  Er9  1  0.58650672  0.78049587  0.80601085  1.0
  Er  Er10  1  0.02551397  0.21950413  0.80601085  1.0
  Er  Er11  1  0.97448603  0.78049587  0.19398915  1.0
  Co  Co12  1  0.11111691  0.61111691  0.50000000  1.0
  Co  Co13  1  0.88888309  0.38888309  0.50000000  1.0
  Co  Co14  1  0.37853427  0.00000000  0.37853427  1.0
  Co  Co15  1  0.62146573  1.00000000  0.62146573  1.0
  Hg  Hg16  1  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru17  1  0.00000000  0.00000000  0.00000000  1.0

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