ErTh2(Si3Pd10)2

高熵材料 HEA

MP-ID: mp-3293754 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ErTh2(Si3Pd10)2

MP-ID

mp-3293754

Elements

Sites

Density

10.4914

g/cm³

Volume

463.47

Å³

Cell a

8.6865

Cell b

8.6865

Cell c

8.6865

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
12.48	7.0925	1.1	(1,0,0)
14.42	6.1423	4.1	(1,1,0)
20.45	4.3433	5.5	(1,0,-1)
24.03	3.7040	3.7	(1,1,-1)
32.60	2.7469	35.5	(2,1,-1)
35.81	2.5076	36.9	(2,-1,-1)
35.81	2.5076	12.3	(3,3,2)
38.06	2.3642	100.0	(3,0,0)
41.59	2.1716	40.0	(2,0,-2)
43.59	2.0765	21.4	(2,1,-2)
44.24	2.0474	5.4	(3,0,-1)
46.77	1.9424	7.0	(3,2,-1)
48.60	1.8734	1.6	(4,1,0)
49.20	1.8520	16.8	(2,2,-2)
56.02	1.6416	2.4	(3,-1,-2)
56.02	1.6416	1.2	(5,4,3)
60.27	1.5356	6.4	(4,4,0)
61.82	1.5008	1.7	(3,-2,-2)
62.33	1.4897	5.8	(1,1,-4)
62.33	1.4897	5.8	(4,-1,-1)
64.35	1.4478	3.7	(0,3,-3)
64.35	1.4478	32.7	(3,3,-2)
65.84	1.4185	14.6	(4,1,-2)
66.33	1.4091	2.1	(4,0,-2)

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Energy Properties

Formation Energy/atom

-0.85286

eV/atom

Energy/atom

-24.74002

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.7400

eV/atom

Volume/atom

15.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

1.2941

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.759%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2855

smaller = more stable mixing

VEC

8.276

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.309

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293754

Reference Citation

The crystal structure and related material properties of ErTh2(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3293754, 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_ErTh2(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68652514
_cell_length_b   8.68652534
_cell_length_c   8.68652544
_cell_angle_alpha   60.00000336
_cell_angle_beta   60.00000260
_cell_angle_gamma   60.00000250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTh2(Si3Pd10)2
_chemical_formula_sum   'Er1 Th2 Si6 Pd20'
_cell_volume   463.47178192
_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  0.00000000  0.00000000  0.00000000  1.0
  Th  Th1  1  0.25000000  0.25000000  0.25000000  1.0
  Th  Th2  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si3  1  0.73560368  0.26439632  0.26439632  1.0
  Si  Si4  1  0.26439632  0.73560368  0.73560368  1.0
  Si  Si5  1  0.26439632  0.73560368  0.26439632  1.0
  Si  Si6  1  0.73560368  0.26439632  0.73560368  1.0
  Si  Si7  1  0.26439632  0.26439632  0.73560368  1.0
  Si  Si8  1  0.73560368  0.73560368  0.26439632  1.0
  Pd  Pd9  1  0.34642753  0.00000000  0.00000000  1.0
  Pd  Pd10  1  0.65357247  1.00000000  1.00000000  1.0
  Pd  Pd11  1  1.00000000  0.34642753  0.65357247  1.0
  Pd  Pd12  1  0.00000000  0.65357247  0.34642753  1.0
  Pd  Pd13  1  0.00000000  0.34642753  0.00000000  1.0
  Pd  Pd14  1  0.65357247  0.00000000  0.34642753  1.0
  Pd  Pd15  1  1.00000000  0.65357247  1.00000000  1.0
  Pd  Pd16  1  0.34642753  1.00000000  0.65357247  1.0
  Pd  Pd17  1  0.00000000  0.00000000  0.34642753  1.0
  Pd  Pd18  1  1.00000000  1.00000000  0.65357247  1.0
  Pd  Pd19  1  0.65357247  0.34642753  0.00000000  1.0
  Pd  Pd20  1  0.34642753  0.65357247  1.00000000  1.0
  Pd  Pd21  1  0.38455540  0.38455540  0.38455540  1.0
  Pd  Pd22  1  0.61544460  0.61544460  0.61544460  1.0
  Pd  Pd23  1  0.38455540  0.38455540  0.84633579  1.0
  Pd  Pd24  1  0.38455540  0.84633579  0.38455540  1.0
  Pd  Pd25  1  0.61544460  0.61544460  0.15366421  1.0
  Pd  Pd26  1  0.61544460  0.15366421  0.61544460  1.0
  Pd  Pd27  1  0.84633579  0.38455540  0.38455540  1.0
  Pd  Pd28  1  0.15366421  0.61544460  0.61544460  1.0

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