SmEr(SiTc2)4

高熵材料 HEA

MP-ID: mp-3295707 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SmEr(SiTc2)4

MP-ID

mp-3295707

Elements

Sites

Density

9.1102

g/cm³

Volume

221.27

Å³

Cell a

7.3217

Cell b

7.3218

Cell c

4.1292

α Angle

90.00

β Angle

90.00

γ Angle

91.57

Space Group

Cmmm

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
12.09	7.3191	2.1	(0,1,0)
12.09	7.3189	2.1	(1,0,0)
16.90	5.2476	1.9	(1,-1,0)
17.37	5.1060	3.6	(1,1,0)
24.32	3.6595	14.7	(0,2,0)
24.32	3.6595	14.7	(2,0,0)
24.76	3.5963	18.4	(0,1,1)
24.76	3.5963	18.4	(1,0,1)
26.94	3.3096	1.0	(1,-2,0)
26.94	3.3096	1.0	(2,-1,0)
27.49	3.2450	33.7	(1,-1,1)
27.79	3.2107	30.0	(1,1,1)
34.17	2.6238	8.5	(2,-2,0)
34.74	2.5824	79.1	(1,-2,1)
34.74	2.5824	79.1	(2,-1,1)
35.15	2.5530	12.4	(2,2,0)
35.22	2.5480	71.5	(1,2,1)
35.22	2.5480	71.5	(2,1,1)
38.58	2.3337	44.1	(1,-3,0)
38.58	2.3337	44.0	(3,-1,0)
39.24	2.2957	38.2	(1,3,0)
39.24	2.2957	38.2	(3,1,0)
40.74	2.2145	70.3	(2,-2,1)
41.59	2.1715	91.8	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.59455

eV/atom

Energy/atom

-22.48532

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4853

eV/atom

Volume/atom

15.81

Å³

c/a Ratio

0.5640

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.374%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2436

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295707

Reference Citation

The crystal structure and related material properties of SmEr(SiTc2)4 were obtained from the Materials Project database (MP-ID: mp-3295707, 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_SmEr(SiTc2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32167559
_cell_length_b   7.32179473
_cell_length_c   4.12914910
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.56752487
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmEr(SiTc2)4
_chemical_formula_sum   'Sm1 Er1 Si4 Tc8'
_cell_volume   221.27178790
_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
  Sm  Sm0  1  0.00000000  0.00000000  0.50000000  1.0
  Er  Er1  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si2  1  0.70494820  0.70494180  0.50000000  1.0
  Si  Si3  1  0.29505180  0.29505820  0.50000000  1.0
  Si  Si4  1  0.21347995  0.78652540  0.00000000  1.0
  Si  Si5  1  0.78652005  0.21347460  0.00000000  1.0
  Tc  Tc6  1  0.58807847  0.16001965  0.50000000  1.0
  Tc  Tc7  1  0.41192153  0.83998035  0.50000000  1.0
  Tc  Tc8  1  0.09947124  0.34977913  0.00000000  1.0
  Tc  Tc9  1  0.90052876  0.65022087  0.00000000  1.0
  Tc  Tc10  1  0.15999013  0.58806888  0.50000000  1.0
  Tc  Tc11  1  0.84000987  0.41193112  0.50000000  1.0
  Tc  Tc12  1  0.34975639  0.09948989  0.00000000  1.0
  Tc  Tc13  1  0.65024361  0.90051011  0.00000000  1.0

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