ErLu3(HfPt)4

高熵材料 HEA

MP-ID: mp-3293942 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

ErLu3(HfPt)4

MP-ID

mp-3293942

Elements

Sites

Density

13.9695

g/cm³

Volume

259.90

Å³

Cell a

4.6272

Cell b

6.9431

Cell c

8.0899

α Angle

89.89

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
16.81	5.2736	3.1	(0,1,1)
16.84	5.2639	3.4	(0,1,-1)
21.97	4.0449	5.3	(0,0,2)
22.13	4.0166	3.5	(1,0,1)
25.46	3.4979	2.1	(0,1,2)
25.51	3.4922	1.9	(0,1,-2)
25.61	3.4781	3.3	(1,1,1)
25.63	3.4753	3.6	(1,1,-1)
25.66	3.4715	3.8	(0,2,0)
32.08	2.7903	61.1	(1,1,2)
32.11	2.7875	61.5	(1,1,-2)
32.24	2.7769	29.6	(1,2,0)
34.00	2.6368	17.2	(0,2,2)
34.06	2.6319	17.1	(0,2,-2)
34.12	2.6277	67.2	(1,2,1)
34.15	2.6253	68.3	(1,2,-1)
35.70	2.5153	11.8	(0,1,3)
35.74	2.5121	11.7	(0,1,-3)
38.65	2.3299	100.0	(1,0,3)
38.93	2.3136	90.4	(2,0,0)
39.33	2.2909	1.8	(1,2,2)
39.39	2.2878	2.1	(1,2,-2)
40.52	2.2262	19.1	(0,3,1)
40.56	2.2240	18.9	(0,3,-1)

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Energy Properties

Formation Energy/atom

-1.05062

eV/atom

Energy/atom

-45.61075

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.6108

eV/atom

Volume/atom

21.66

Å³

c/a Ratio

1.7483

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.9392

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4711

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293942

Reference Citation

The crystal structure and related material properties of ErLu3(HfPt)4 were obtained from the Materials Project database (MP-ID: mp-3293942, 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_ErLu3(HfPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62717543
_cell_length_b   6.94306643
_cell_length_c   8.08989286
_cell_angle_alpha   89.89350580
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErLu3(HfPt)4
_chemical_formula_sum   'Er1 Lu3 Hf4 Pt4'
_cell_volume   259.90181120
_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  0.25000000  0.98299839  0.32260164  1.0
  Lu  Lu1  1  0.75000000  0.51805930  0.82231953  1.0
  Lu  Lu2  1  0.25000000  0.48224814  0.17664906  1.0
  Lu  Lu3  1  0.75000000  0.01796153  0.67821340  1.0
  Hf  Hf4  1  0.75000000  0.64466238  0.42164523  1.0
  Hf  Hf5  1  0.25000000  0.35521098  0.57868985  1.0
  Hf  Hf6  1  0.75000000  0.14552734  0.07734899  1.0
  Hf  Hf7  1  0.25000000  0.85464727  0.92146511  1.0
  Pt  Pt8  1  0.75000000  0.26651839  0.40537749  1.0
  Pt  Pt9  1  0.25000000  0.73312261  0.59661126  1.0
  Pt  Pt10  1  0.75000000  0.76523327  0.09399653  1.0
  Pt  Pt11  1  0.25000000  0.23381040  0.90508090  1.0

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