Er4Fe3Tc3Os2

高熵材料 HEA

MP-ID: mp-3293914 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Er4Fe3Tc3Os2

MP-ID

mp-3293914

Elements

Sites

Density

12.0590

g/cm³

Volume

208.07

Å³

Cell a

5.2151

Cell b

5.2151

Cell c

8.8339

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
10.01	8.8339	6.5	(0,0,0,1)
19.66	4.5164	2.3	(0,1,-1,0)
19.66	4.5164	4.6	(1,0,-1,0)
20.10	4.4170	17.4	(0,0,0,2)
22.10	4.0213	1.3	(0,1,-1,1)
22.10	4.0213	2.5	(1,0,-1,1)
28.26	3.1578	1.3	(1,0,-1,2)
30.35	2.9446	2.2	(0,0,0,3)
34.39	2.6076	58.6	(1,1,-2,0)
34.39	2.6076	29.3	(2,-1,-1,0)
36.42	2.4667	90.4	(1,0,-1,3)
39.92	2.2582	1.3	(0,2,-2,0)
39.92	2.2582	2.6	(2,0,-2,0)
40.16	2.2455	100.0	(1,1,-2,2)
40.16	2.2455	50.0	(2,-1,-1,2)
40.86	2.2085	16.8	(0,0,0,4)
41.26	2.1879	18.9	(0,2,-2,1)
41.26	2.1879	37.8	(2,0,-2,1)
45.09	2.0107	5.4	(0,2,-2,2)
45.09	2.0107	10.8	(2,0,-2,2)
45.73	1.9840	19.4	(1,0,-1,4)
54.45	1.6853	1.8	(1,1,-2,4)
55.88	1.6454	9.7	(1,0,-1,5)
58.45	1.5789	1.5	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.26304

eV/atom

Energy/atom

-30.49690

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.4969

eV/atom

Volume/atom

17.34

Å³

c/a Ratio

1.6939

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9851

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.038380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

9.6907

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.207%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3553

smaller = more stable mixing

VEC

8.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.577

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkra

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293914

Reference Citation

The crystal structure and related material properties of Er4Fe3Tc3Os2 were obtained from the Materials Project database (MP-ID: mp-3293914, 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_Er4Fe3Tc3Os2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21510681
_cell_length_b   5.21510781
_cell_length_c   8.83390387
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999369
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4Fe3Tc3Os2
_chemical_formula_sum   'Er4 Fe3 Tc3 Os2'
_cell_volume   208.07017255
_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  0.66666600  0.33333400  0.06190409  1.0
  Er  Er1  1  0.66666600  0.33333400  0.43809591  1.0
  Er  Er2  1  0.33333400  0.66666800  0.56265917  1.0
  Er  Er3  1  0.33333400  0.66666800  0.93734083  1.0
  Fe  Fe4  1  0.33439500  0.16719900  0.75000000  1.0
  Fe  Fe5  1  0.83280200  0.16719900  0.75000000  1.0
  Fe  Fe6  1  0.83280100  0.66560400  0.75000000  1.0
  Tc  Tc7  1  0.16935887  0.33871673  0.25000000  1.0
  Tc  Tc8  1  0.16935887  0.83064113  0.25000000  1.0
  Tc  Tc9  1  0.66128327  0.83064113  0.25000000  1.0
  Os  Os10  1  0.00000000  0.00000000  0.98889844  1.0
  Os  Os11  1  0.00000000  0.00000000  0.51110156  1.0

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