ErAsPt

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102478 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ErAsPt

MP-ID

mp-1102478

Elements

Sites

Density

12.2931

g/cm³

Volume

236.26

Å³

Cell a

4.2447

Cell b

4.2447

Cell c

15.1412

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 21)

2θ	d (Å)	I	hkl
23.50	3.7853	4.3	(0,0,0,4)
24.21	3.6761	1.3	(1,0,-1,0)
24.93	3.5723	16.4	(1,0,-1,1)
30.07	2.9714	1.7	(1,0,-1,3)
34.00	2.6371	100.0	(1,0,-1,4)
38.52	2.3373	12.0	(1,0,-1,5)
42.60	2.1224	58.5	(2,-1,-1,0)
48.07	1.8927	11.3	(0,0,0,8)
49.22	1.8512	3.6	(2,-1,-1,4)
49.99	1.8246	2.6	(2,0,-2,1)
55.58	1.6534	24.8	(2,0,-2,4)
58.77	1.5713	3.6	(2,0,-2,5)
60.52	1.5298	5.0	(1,0,-1,9)
66.15	1.4126	26.2	(2,-1,-1,8)
67.72	1.3836	2.2	(3,-1,-2,1)
72.46	1.3043	22.5	(3,-1,-2,4)
75.25	1.2628	3.5	(3,-1,-2,5)
76.81	1.2410	2.5	(2,0,-2,9)
77.97	1.2254	10.1	(3,0,-3,0)
80.48	1.1934	6.4	(1,0,-1,12)
87.95	1.1103	2.2	(1,0,-1,13)

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Energy Properties

Formation Energy/atom

-1.36368

eV/atom

Energy/atom

-34.73724

eV/atom

Energy above Hull

0.0073

eV/atom

Uncorrected Energy

-34.7372

eV/atom

Volume/atom

19.69

Å³

c/a Ratio

3.5671

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Er · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4685

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnyr aaadssmi aaaeksps aaaetyjx aaafcfxx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102478

Reference Citation

The crystal structure and related material properties of ErAsPt were obtained from the Materials Project database (MP-ID: mp-1102478, 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_ErAsPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24473300
_cell_length_b   4.24473300
_cell_length_c   15.14121408
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErAsPt
_chemical_formula_sum   'Er4 As4 Pt4'
_cell_volume   236.26102514
_cell_formula_units_Z   4
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  0.50000000  1.0
  Er  Er1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Er  Er2  1  -0.00000000  -0.00000000  0.25000000  1.0
  Er  Er3  1  -0.00000000  -0.00000000  0.75000000  1.0
  As  As4  1  0.33333300  0.66666700  0.88473892  1.0
  As  As5  1  0.66666700  0.33333300  0.11526108  1.0
  As  As6  1  0.66666700  0.33333300  0.38473892  1.0
  As  As7  1  0.33333300  0.66666700  0.61526108  1.0
  Pt  Pt8  1  0.33333300  0.66666700  0.36336736  1.0
  Pt  Pt9  1  0.66666700  0.33333300  0.63663264  1.0
  Pt  Pt10  1  0.66666700  0.33333300  0.86336736  1.0
  Pt  Pt11  1  0.33333300  0.66666700  0.13663264  1.0

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