La6Y2ErPt6

高熵材料 HEA

MP-ID: mp-3295818 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

La6Y2ErPt6

MP-ID

mp-3295818

Elements

Sites

Density

9.7497

g/cm³

Volume

400.07

Å³

Cell a

7.7275

Cell b

7.7275

Cell c

7.7275

α Angle

71.03

β Angle

71.03

γ Angle

71.03

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
12.49	7.0846	41.9	(1,0,0)
15.37	5.7665	1.6	(1,1,0)
15.46	5.7311	1.4	(1,1,1)
19.78	4.4891	31.8	(1,0,-1)
23.46	3.7919	4.0	(1,1,-1)
25.14	3.5423	2.1	(2,0,0)
25.20	3.5340	9.3	(2,1,0)
28.38	3.1448	8.8	(2,2,1)
30.87	2.8968	39.1	(2,0,-1)
31.02	2.8833	8.5	(2,2,0)
31.21	2.8655	45.8	(2,2,2)
32.19	2.7808	100.0	(2,1,-1)
34.61	2.5918	65.1	(2,-1,-1)
34.83	2.5757	12.8	(3,1,1)
37.06	2.4260	24.0	(1,0,3)
37.06	2.4260	48.0	(3,1,0)
37.23	2.4154	84.6	(3,2,1)
38.11	2.3615	2.3	(3,0,0)
40.37	2.2341	13.4	(3,2,0)
42.24	2.1397	27.0	(2,1,-2)
43.25	2.0917	14.7	(3,0,-1)
43.29	2.0900	1.5	(1,-1,3)
43.29	2.0900	3.0	(3,1,-1)
43.59	2.0765	7.6	(3,3,1)

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Energy Properties

Formation Energy/atom

-1.12263

eV/atom

Energy/atom

-38.58580

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.5858

eV/atom

Volume/atom

26.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0123

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8290

J/mol·K

Ω Parameter

0.2911

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.049%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5593

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.833

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295818

Reference Citation

The crystal structure and related material properties of La6Y2ErPt6 were obtained from the Materials Project database (MP-ID: mp-3295818, 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_La6Y2ErPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72750536
_cell_length_b   7.72750502
_cell_length_c   7.72750582
_cell_angle_alpha   71.03086814
_cell_angle_beta   71.03086624
_cell_angle_gamma   71.03086853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La6Y2ErPt6
_chemical_formula_sum   'La6 Y2 Er1 Pt6'
_cell_volume   400.07496059
_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
  La  La0  1  0.32659866  0.60683778  0.84125064  1.0
  La  La1  1  0.84125064  0.32659866  0.60683778  1.0
  La  La2  1  0.60683778  0.84125064  0.32659866  1.0
  La  La3  1  0.67340134  0.39316222  0.15874936  1.0
  La  La4  1  0.15874936  0.67340134  0.39316222  1.0
  La  La5  1  0.39316222  0.15874936  0.67340134  1.0
  Y  Y6  1  0.80497309  0.80497309  0.80497309  1.0
  Y  Y7  1  0.19502691  0.19502691  0.19502691  1.0
  Er  Er8  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt9  1  0.15839024  0.96265981  0.59376119  1.0
  Pt  Pt10  1  0.59376119  0.15839024  0.96265981  1.0
  Pt  Pt11  1  0.96265981  0.59376119  0.15839024  1.0
  Pt  Pt12  1  0.84160976  0.03734019  0.40623881  1.0
  Pt  Pt13  1  0.40623881  0.84160976  0.03734019  1.0
  Pt  Pt14  1  0.03734019  0.40623881  0.84160976  1.0

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