ErZr(SiTc2)4

高熵材料 HEA

MP-ID: mp-3295476 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

ErZr(SiTc2)4

MP-ID

mp-3295476

Elements

Sites

Density

8.8866

g/cm³

Volume

215.79

Å³

Cell a

7.2629

Cell b

7.2629

Cell c

4.0917

α Angle

90.00

β Angle

90.00

γ Angle

88.79

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
12.19	7.2613	5.6	(1,0,0)
17.09	5.1894	6.3	(1,1,0)
17.45	5.0813	9.9	(1,-1,0)
21.72	4.0917	1.7	(0,0,1)
24.52	3.6307	13.7	(2,0,0)
24.98	3.5647	14.2	(1,0,1)
27.23	3.2750	8.3	(2,1,0)
27.70	3.2204	1.7	(2,-1,0)
27.77	3.2131	13.2	(1,1,1)
28.00	3.1869	42.4	(1,-1,1)
32.98	2.7157	3.7	(2,0,1)
34.57	2.5947	4.3	(2,2,0)
35.10	2.5569	100.0	(2,1,1)
35.33	2.5407	6.8	(2,-2,0)
35.47	2.5306	92.4	(2,-1,1)
38.98	2.3109	58.7	(3,1,0)
39.49	2.2819	51.7	(3,-1,0)
41.20	2.1913	73.8	(2,2,1)
41.85	2.1584	59.2	(2,-2,1)
44.27	2.0458	72.8	(0,0,2)
44.55	2.0338	3.6	(3,2,0)
45.06	2.0121	31.2	(3,1,1)
45.47	1.9947	8.2	(3,-2,0)
45.52	1.9929	49.5	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.60625

eV/atom

Energy/atom

-21.99822

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9982

eV/atom

Volume/atom

15.41

Å³

c/a Ratio

0.5634

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

3.5552

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2159

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.306

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295476

Reference Citation

The crystal structure and related material properties of ErZr(SiTc2)4 were obtained from the Materials Project database (MP-ID: mp-3295476, 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_ErZr(SiTc2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26291914
_cell_length_b   7.26291914
_cell_length_c   4.09168793
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.79416723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErZr(SiTc2)4
_chemical_formula_sum   'Er1 Zr1 Si4 Tc8'
_cell_volume   215.78871795
_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  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr1  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si2  1  0.20227718  0.79772282  0.00000000  1.0
  Si  Si3  1  0.28774659  0.28774659  0.50000000  1.0
  Si  Si4  1  0.71225341  0.71225341  0.50000000  1.0
  Si  Si5  1  0.79772282  0.20227718  0.00000000  1.0
  Tc  Tc6  1  0.60071282  0.15033662  0.50000000  1.0
  Tc  Tc7  1  0.39928718  0.84966338  0.50000000  1.0
  Tc  Tc8  1  0.15033662  0.60071282  0.50000000  1.0
  Tc  Tc9  1  0.84966338  0.39928718  0.50000000  1.0
  Tc  Tc10  1  0.08775705  0.34193504  0.00000000  1.0
  Tc  Tc11  1  0.91224295  0.65806496  0.00000000  1.0
  Tc  Tc12  1  0.65806496  0.91224295  0.00000000  1.0
  Tc  Tc13  1  0.34193504  0.08775705  0.00000000  1.0

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