ErTh3(SiPd14)2

高熵材料 HEA

MP-ID: mp-3293776 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

ErTh3(SiPd14)2

MP-ID

mp-3293776

Elements

Sites

Density

11.5692

g/cm³

Volume

559.67

Å³

Cell a

8.9133

Cell b

8.9133

Cell c

7.0446

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

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
12.57	7.0446	4.0	(0,0,1)
16.04	5.5268	3.0	(1,0,1)
18.89	4.6971	7.9	(1,1,1)
19.92	4.4566	6.7	(2,0,0)
25.68	3.4693	1.4	(2,1,1)
27.22	3.2758	1.5	(1,0,2)
28.32	3.1513	4.0	(2,2,0)
31.75	2.8186	2.7	(3,1,0)
33.96	2.6395	2.3	(2,1,2)
34.27	2.6169	85.1	(3,1,1)
38.33	2.3486	100.0	(2,2,2)
38.60	2.3326	68.4	(3,2,1)
39.69	2.2711	88.6	(3,0,2)
39.69	2.2707	34.8	(1,0,3)
40.48	2.2283	30.4	(4,0,0)
41.02	2.2005	22.2	(1,1,3)
42.55	2.1246	9.9	(4,0,1)
43.06	2.1009	18.2	(3,3,0)
43.57	2.0775	24.0	(2,0,3)
43.80	2.0667	24.8	(4,1,1)
44.79	2.0235	1.0	(3,2,2)
44.80	2.0232	2.4	(2,1,3)
45.03	2.0133	5.3	(3,3,1)
47.40	1.9178	20.9	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.63739

eV/atom

Energy/atom

-27.54302

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-27.5430

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

0.7904

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Pd · 0.824

Element Family

4d-TM

Solute Fraction

0.176

Interstitial Fraction

0.059

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6445

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.3582

J/mol·K

Ω Parameter

2.8234

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.423%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2969

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4649

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293776

Reference Citation

The crystal structure and related material properties of ErTh3(SiPd14)2 were obtained from the Materials Project database (MP-ID: mp-3293776, 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_ErTh3(SiPd14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91326415
_cell_length_b   8.91326415
_cell_length_c   7.04463083
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTh3(SiPd14)2
_chemical_formula_sum   'Er1 Th3 Si2 Pd28'
_cell_volume   559.66969748
_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  0.50000000  1.0
  Th  Th1  1  0.50000000  0.00000000  0.93054620  1.0
  Th  Th2  1  0.00000000  0.50000000  0.06945380  1.0
  Th  Th3  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si4  1  0.50000000  0.00000000  0.44398727  1.0
  Si  Si5  1  0.00000000  0.50000000  0.55601273  1.0
  Pd  Pd6  1  0.33664273  0.83357953  0.61399832  1.0
  Pd  Pd7  1  0.33664273  0.16642047  0.61399832  1.0
  Pd  Pd8  1  0.66335727  0.83357953  0.61399832  1.0
  Pd  Pd9  1  0.66335727  0.16642047  0.61399832  1.0
  Pd  Pd10  1  0.16642047  0.66335727  0.38600168  1.0
  Pd  Pd11  1  0.16642047  0.33664273  0.38600168  1.0
  Pd  Pd12  1  0.83357953  0.66335727  0.38600168  1.0
  Pd  Pd13  1  0.83357953  0.33664273  0.38600168  1.0
  Pd  Pd14  1  0.50000000  0.76839194  0.25808791  1.0
  Pd  Pd15  1  0.50000000  0.23160806  0.25808791  1.0
  Pd  Pd16  1  0.27086833  0.00000000  0.25591113  1.0
  Pd  Pd17  1  0.72913167  0.00000000  0.25591113  1.0
  Pd  Pd18  1  0.00000000  0.72913167  0.74408887  1.0
  Pd  Pd19  1  0.00000000  0.27086833  0.74408887  1.0
  Pd  Pd20  1  0.23160806  0.50000000  0.74191209  1.0
  Pd  Pd21  1  0.76839194  0.50000000  0.74191209  1.0
  Pd  Pd22  1  0.50000000  0.34915322  0.85226196  1.0
  Pd  Pd23  1  0.50000000  0.65084678  0.85226196  1.0
  Pd  Pd24  1  0.84810619  0.00000000  0.85145970  1.0
  Pd  Pd25  1  0.15189381  0.00000000  0.85145970  1.0
  Pd  Pd26  1  0.00000000  0.15189381  0.14854030  1.0
  Pd  Pd27  1  0.00000000  0.84810619  0.14854030  1.0
  Pd  Pd28  1  0.65084678  0.50000000  0.14773804  1.0
  Pd  Pd29  1  0.34915322  0.50000000  0.14773804  1.0
  Pd  Pd30  1  0.25043719  0.74956281  0.00000000  1.0
  Pd  Pd31  1  0.25043719  0.25043719  0.00000000  1.0
  Pd  Pd32  1  0.74956281  0.74956281  0.00000000  1.0
  Pd  Pd33  1  0.74956281  0.25043719  0.00000000  1.0

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