Er3(In2Co)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1006283 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Er3(In2Co)2

MP-ID

mp-1006283

Elements

Sites

Density

9.1332

g/cm³

Volume

196.16

Å³

Cell a

8.0405

Cell b

8.0405

Cell c

3.5036

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.71	6.9633	4.6	(1,0,-1,0)
22.11	4.0203	6.0	(2,-1,-1,0)
25.42	3.5036	6.7	(0,0,0,1)
25.59	3.4816	2.3	(2,0,-2,0)
28.52	3.1298	7.4	(1,0,-1,1)
33.94	2.6413	100.0	(2,-1,-1,1)
34.07	2.6319	78.2	(3,-1,-2,0)
36.38	2.4696	50.8	(2,0,-2,1)
38.80	2.3211	24.6	(3,0,-3,0)
38.80	2.3211	12.3	(3,-3,0,0)
42.98	2.1043	39.9	(3,-1,-2,1)
46.96	1.9350	3.0	(3,0,-3,1)
47.05	1.9313	4.4	(4,-1,-3,0)
52.22	1.7518	16.1	(0,0,0,2)
52.48	1.7436	1.2	(4,-2,-2,1)
52.57	1.7408	3.9	(4,0,-4,0)
52.57	1.7408	1.9	(4,-4,0,0)
54.23	1.6913	8.8	(4,-1,-3,1)
57.38	1.6060	1.1	(2,-1,-1,2)
57.71	1.5975	10.9	(5,-2,-3,0)
59.27	1.5590	16.5	(4,0,-4,1)
60.97	1.5195	7.7	(5,-1,-4,0)
63.83	1.4583	25.1	(3,-1,-2,2)
64.06	1.4535	10.7	(3,2,-5,1)

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Energy Properties

Formation Energy/atom

-0.22064

eV/atom

Energy/atom

-4.55472

eV/atom

Energy above Hull

0.1431

eV/atom

Uncorrected Energy

-4.5547

eV/atom

Volume/atom

21.80

Å³

c/a Ratio

0.4357

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

1.5281

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.979%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2730

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddrzy aaadneoz aaadsxpm aaaeubfj aaafskfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006283

Reference Citation

The crystal structure and related material properties of Er3(In2Co)2 were obtained from the Materials Project database (MP-ID: mp-1006283, 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_Er3(In2Co)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04050561
_cell_length_b   8.04050561
_cell_length_c   3.50360500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3(In2Co)2
_chemical_formula_sum   'Er3 In4 Co2'
_cell_volume   196.16092531
_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  0.25819500  0.00390000  0.50000000  1.0
  Er  Er1  1  0.99610000  0.25429500  0.50000000  1.0
  Er  Er2  1  0.74570500  0.74180500  0.50000000  1.0
  In  In3  1  0.66666700  0.33333300  0.50000000  1.0
  In  In4  1  0.04496700  0.62938600  0.00000000  1.0
  In  In5  1  0.37061400  0.41558100  0.00000000  1.0
  In  In6  1  0.58441900  0.95503300  0.00000000  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co8  1  0.33333300  0.66666700  0.50000000  1.0

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