DyEr(SiTc2)4

高熵材料 HEA

MP-ID: mp-3295688 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

DyEr(SiTc2)4

MP-ID

mp-3295688

Elements

Sites

Density

9.2830

g/cm³

Volume

219.32

Å³

Cell a

7.2886

Cell b

7.2886

Cell c

4.1290

α Angle

90.00

β Angle

90.00

γ Angle

90.89

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
17.34	5.1138	1.3	(1,1,0)
24.43	3.6439	18.7	(2,0,0)
24.78	3.5925	25.7	(1,0,1)
27.19	3.2796	1.1	(2,-1,0)
27.60	3.2320	21.0	(1,-1,1)
27.77	3.2125	20.5	(1,1,1)
34.54	2.5968	6.3	(2,-2,0)
34.94	2.5681	100.0	(2,-1,1)
35.10	2.5569	7.8	(2,2,0)
35.22	2.5485	94.0	(2,1,1)
38.90	2.3154	54.8	(3,-1,0)
39.27	2.2940	51.2	(3,1,0)
41.06	2.1982	47.7	(2,-2,1)
41.54	2.1738	54.0	(2,2,1)
43.21	2.0938	1.7	(3,0,1)
43.85	2.0645	63.8	(0,0,2)
44.50	2.0359	5.5	(3,-2,0)
44.88	2.0195	32.9	(3,-1,1)
45.18	2.0070	4.0	(3,2,0)
45.22	2.0053	28.4	(3,1,1)
50.06	1.8219	2.1	(4,0,0)
50.57	1.8050	1.1	(3,2,1)
50.83	1.7962	5.6	(2,0,2)
51.52	1.7740	11.7	(4,-1,0)

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Energy Properties

Formation Energy/atom

-0.61153

eV/atom

Energy/atom

-22.66293

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6629

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

0.5665

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

13.212%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2345

smaller = more stable mixing

VEC

5.571

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)

aaahfnhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295688

Reference Citation

The crystal structure and related material properties of DyEr(SiTc2)4 were obtained from the Materials Project database (MP-ID: mp-3295688, 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_DyEr(SiTc2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28862951
_cell_length_b   7.28862951
_cell_length_c   4.12900300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.88679177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyEr(SiTc2)4
_chemical_formula_sum   'Dy1 Er1 Si4 Tc8'
_cell_volume   219.32337961
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er1  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si2  1  0.78997326  0.21002674  0.50000000  1.0
  Si  Si3  1  0.21002674  0.78997326  0.50000000  1.0
  Si  Si4  1  0.29345182  0.29345182  0.00000000  1.0
  Si  Si5  1  0.70654818  0.70654818  0.00000000  1.0
  Tc  Tc6  1  0.65310354  0.90170311  0.50000000  1.0
  Tc  Tc7  1  0.34689646  0.09829689  0.50000000  1.0
  Tc  Tc8  1  0.15831541  0.59151685  0.00000000  1.0
  Tc  Tc9  1  0.84168459  0.40848315  0.00000000  1.0
  Tc  Tc10  1  0.90170311  0.65310354  0.50000000  1.0
  Tc  Tc11  1  0.09829689  0.34689646  0.50000000  1.0
  Tc  Tc12  1  0.59151685  0.15831541  0.00000000  1.0
  Tc  Tc13  1  0.40848315  0.84168459  0.00000000  1.0

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