Ho2(ErPt3)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295060 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ho2(ErPt3)3

MP-ID

mp-3295060

Elements

Sites

Density

16.1106

g/cm³

Volume

533.37

Å³

Cell a

9.6629

Cell b

9.6629

Cell c

5.7124

α Angle

90.00

β Angle

90.00

γ Angle

90.04

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
12.95	6.8352	2.2	(1,-1,0)
12.96	6.8302	1.9	(1,1,0)
18.04	4.9174	1.9	(1,0,1)
18.36	4.8314	17.6	(2,0,0)
20.26	4.3832	1.8	(1,-1,1)
20.27	4.3819	1.6	(1,1,1)
20.55	4.3226	5.7	(2,-1,0)
20.56	4.3201	5.3	(2,1,0)
25.85	3.4470	1.4	(2,-1,1)
25.86	3.4457	1.5	(2,1,1)
26.07	3.4176	1.2	(2,-2,0)
26.09	3.4151	1.1	(2,2,0)
29.22	3.0563	20.4	(3,-1,0)
29.23	3.0550	21.1	(3,1,0)
31.32	2.8562	36.7	(0,0,2)
31.90	2.8057	2.6	(3,0,1)
33.42	2.6809	7.3	(3,-2,0)
33.45	2.6791	7.1	(3,2,0)
36.55	2.4587	77.4	(2,0,2)
37.04	2.4269	1.2	(3,-2,1)
37.06	2.4256	1.3	(3,2,1)
37.22	2.4157	42.1	(4,0,0)
37.75	2.3830	51.2	(2,-1,2)
37.76	2.3826	51.7	(2,1,2)

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Energy Properties

Formation Energy/atom

-1.31725

eV/atom

Energy/atom

-46.38356

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.3836

eV/atom

Volume/atom

19.05

Å³

c/a Ratio

0.5912

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Pt · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5002

smaller = more stable mixing

VEC

10.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295060

Reference Citation

The crystal structure and related material properties of Ho2(ErPt3)3 were obtained from the Materials Project database (MP-ID: mp-3295060, 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_Ho2(ErPt3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66288532
_cell_length_b   9.66288532
_cell_length_c   5.71238164
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.04202654
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2(ErPt3)3
_chemical_formula_sum   'Ho4 Er6 Pt18'
_cell_volume   533.37265716
_cell_formula_units_Z   2
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
  Ho  Ho0  1  0.45439028  0.80799624  0.00000000  1.0
  Ho  Ho1  1  0.54560972  0.19200376  0.00000000  1.0
  Ho  Ho2  1  0.19200376  0.54560972  0.00000000  1.0
  Ho  Ho3  1  0.80799624  0.45439028  0.00000000  1.0
  Er  Er4  1  0.50000000  0.50000000  0.50000000  1.0
  Er  Er5  1  0.30770220  0.04570694  0.50000000  1.0
  Er  Er6  1  0.69229780  0.95429306  0.50000000  1.0
  Er  Er7  1  0.95429306  0.69229780  0.50000000  1.0
  Er  Er8  1  0.04570694  0.30770220  0.50000000  1.0
  Er  Er9  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt10  1  0.19317108  0.80682892  0.25059249  1.0
  Pt  Pt11  1  0.80682892  0.19317108  0.74940751  1.0
  Pt  Pt12  1  0.80682892  0.19317108  0.25059249  1.0
  Pt  Pt13  1  0.19317108  0.80682892  0.74940751  1.0
  Pt  Pt14  1  0.44249787  0.78173428  0.50000000  1.0
  Pt  Pt15  1  0.55750213  0.21826572  0.50000000  1.0
  Pt  Pt16  1  0.21826572  0.55750213  0.50000000  1.0
  Pt  Pt17  1  0.78173428  0.44249787  0.50000000  1.0
  Pt  Pt18  1  0.30592570  0.30592570  0.25052991  1.0
  Pt  Pt19  1  0.69407430  0.69407430  0.74947009  1.0
  Pt  Pt20  1  0.69407430  0.69407430  0.25052991  1.0
  Pt  Pt21  1  0.30592570  0.30592570  0.74947009  1.0
  Pt  Pt22  1  0.28099410  0.05751926  0.00000000  1.0
  Pt  Pt23  1  0.71900590  0.94248074  0.00000000  1.0
  Pt  Pt24  1  0.94248074  0.71900590  0.00000000  1.0
  Pt  Pt25  1  0.05751926  0.28099410  0.00000000  1.0
  Pt  Pt26  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt27  1  0.50000000  0.50000000  0.00000000  1.0

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