YEr3(TmPt)4

高熵材料 HEA

MP-ID: mp-3293714 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

YEr3(TmPt)4

MP-ID

mp-3293714

Elements

Sites

Density

11.8383

g/cm³

Volume

287.09

Å³

Cell a

4.7386

Cell b

7.0112

Cell c

8.6413

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
10.24	8.6413	2.9	(0,0,1)
12.63	7.0112	1.8	(0,1,0)
16.26	5.4497	1.1	(0,1,1)
16.30	5.4394	1.1	(0,1,-1)
20.56	4.3206	13.4	(0,0,2)
21.39	4.1549	10.3	(1,0,1)
24.18	3.6815	2.8	(0,1,2)
24.22	3.6751	4.9	(0,1,-2)
24.90	3.5759	8.6	(1,1,1)
24.92	3.5730	2.5	(1,1,-1)
25.41	3.5056	6.6	(0,2,0)
27.44	3.2507	5.4	(0,2,1)
27.48	3.2463	3.5	(0,2,-1)
30.75	2.9072	51.4	(1,1,2)
30.79	2.9041	52.0	(1,1,-2)
31.75	2.8182	44.5	(1,2,0)
32.87	2.7248	15.1	(0,2,2)
32.93	2.7197	14.6	(0,2,-2)
33.43	2.6806	62.0	(1,2,1)
33.46	2.6781	59.7	(1,2,-1)
33.61	2.6661	11.4	(0,1,3)
33.66	2.6625	11.3	(0,1,-3)
36.51	2.4614	100.0	(1,0,3)
37.98	2.3693	88.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.08702

eV/atom

Energy/atom

-40.13077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.1308

eV/atom

Volume/atom

23.92

Å³

c/a Ratio

1.8236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0824

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

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

2.4681

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4891

smaller = more stable mixing

VEC

10.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.174

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293714

Reference Citation

The crystal structure and related material properties of YEr3(TmPt)4 were obtained from the Materials Project database (MP-ID: mp-3293714, 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_YEr3(TmPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73863256
_cell_length_b   7.01123320
_cell_length_c   8.64126918
_cell_angle_alpha   89.88954001
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YEr3(TmPt)4
_chemical_formula_sum   'Y1 Er3 Tm4 Pt4'
_cell_volume   287.09403754
_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
  Y  Y0  1  0.75000000  0.51035186  0.82981372  1.0
  Er  Er1  1  0.25000000  0.98992175  0.33216126  1.0
  Er  Er2  1  0.25000000  0.49005649  0.16811558  1.0
  Er  Er3  1  0.75000000  0.00950579  0.66710165  1.0
  Tm  Tm4  1  0.25000000  0.35598736  0.57925424  1.0
  Tm  Tm5  1  0.25000000  0.85820137  0.91999699  1.0
  Tm  Tm6  1  0.75000000  0.64339351  0.41911475  1.0
  Tm  Tm7  1  0.75000000  0.14264093  0.08105014  1.0
  Pt  Pt8  1  0.25000000  0.25622239  0.90868571  1.0
  Pt  Pt9  1  0.25000000  0.75785510  0.59269266  1.0
  Pt  Pt10  1  0.75000000  0.74337384  0.09447069  1.0
  Pt  Pt11  1  0.75000000  0.24248861  0.40754363  1.0

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