Er4SiTc6Os

高熵材料 HEA

MP-ID: mp-3293987 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Er4SiTc6Os

MP-ID

mp-3293987

Elements

Sites

Density

11.5793

g/cm³

Volume

211.57

Å³

Cell a

5.2562

Cell b

5.2562

Cell c

8.8427

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
10.00	8.8427	11.0	(0,0,0,1)
21.96	4.0472	15.2	(1,0,-1,1)
28.14	3.1716	3.1	(1,0,-1,2)
30.32	2.9476	2.1	(0,0,0,3)
34.12	2.6281	46.4	(2,-1,-1,0)
35.64	2.5192	4.9	(2,-1,-1,1)
36.31	2.4742	93.9	(1,0,-1,3)
39.60	2.2760	11.7	(2,0,-2,0)
39.91	2.2591	100.0	(2,-1,-1,2)
40.82	2.2107	12.5	(0,0,0,4)
40.94	2.2042	72.1	(2,0,-2,1)
44.79	2.0236	7.9	(2,0,-2,2)
45.62	1.9886	9.1	(1,0,-1,4)
46.28	1.9616	2.0	(2,-1,-1,3)
50.67	1.8015	1.2	(2,0,-2,3)
54.32	1.6888	3.2	(3,-1,-2,1)
55.76	1.6485	6.6	(1,0,-1,5)
57.48	1.6034	1.9	(3,-1,-2,2)
61.07	1.5173	8.8	(3,0,-3,0)
62.51	1.4859	11.9	(3,-1,-2,3)
62.51	1.4859	23.9	(2,1,-3,3)
63.08	1.4738	4.4	(0,0,0,6)
63.39	1.4673	1.4	(2,-1,-1,5)
64.98	1.4352	15.9	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.40617

eV/atom

Energy/atom

-29.84356

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.8436

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

1.6823

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.083

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

249.5454

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.962%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3386

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.084

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293987

Reference Citation

The crystal structure and related material properties of Er4SiTc6Os were obtained from the Materials Project database (MP-ID: mp-3293987, 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_Er4SiTc6Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25621462
_cell_length_b   5.25621437
_cell_length_c   8.84267938
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4SiTc6Os
_chemical_formula_sum   'Er4 Si1 Tc6 Os1'
_cell_volume   211.57320390
_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  0.33333300  0.66666700  0.43455975  1.0
  Er  Er1  1  0.66666700  0.33333300  0.56544025  1.0
  Er  Er2  1  0.66666700  0.33333300  0.93592110  1.0
  Er  Er3  1  0.33333300  0.66666700  0.06407890  1.0
  Si  Si4  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc5  1  0.82954636  0.17045364  0.25430318  1.0
  Tc  Tc6  1  0.82954636  0.65909273  0.25430318  1.0
  Tc  Tc7  1  0.34090727  0.17045364  0.25430318  1.0
  Tc  Tc8  1  0.17045364  0.82954636  0.74569682  1.0
  Tc  Tc9  1  0.17045364  0.34090727  0.74569682  1.0
  Tc  Tc10  1  0.65909273  0.82954636  0.74569682  1.0
  Os  Os11  1  0.00000000  0.00000000  0.00000000  1.0

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