TmLu(HfPt)2

高熵材料 HEA

MP-ID: mp-3250860 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

TmLu(HfPt)2

MP-ID

mp-3250860

Elements

Sites

Density

13.9176

g/cm³

Volume

260.35

Å³

Cell a

4.6388

Cell b

6.9439

Cell c

8.0826

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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
16.83	5.2671	5.0	(0,1,1)
21.99	4.0413	3.9	(0,0,2)
22.09	4.0233	2.7	(1,0,1)
25.50	3.4928	2.9	(0,1,2)
25.59	3.4812	5.1	(1,1,1)
25.66	3.4720	2.9	(0,2,0)
32.08	2.7903	90.9	(1,1,2)
32.20	2.7796	21.4	(1,2,0)
34.04	2.6335	25.3	(0,2,2)
34.11	2.6285	100.0	(1,2,1)
35.75	2.5118	17.1	(0,1,3)
38.65	2.3298	74.0	(1,0,3)
38.83	2.3194	67.1	(2,0,0)
39.34	2.2902	2.8	(1,2,2)
40.54	2.2252	28.5	(0,3,1)
40.86	2.2088	4.3	(1,1,3)
42.47	2.1285	6.8	(0,2,3)
44.86	2.0207	9.7	(0,0,4)
45.07	2.0116	1.2	(2,0,2)
45.14	2.0085	22.3	(0,3,2)
45.19	2.0063	21.1	(1,3,1)
46.97	1.9346	20.2	(1,2,3)
47.03	1.9322	1.2	(2,1,2)
47.12	1.9286	1.2	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.05031

eV/atom

Energy/atom

-45.46351

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.4635

eV/atom

Volume/atom

21.70

Å³

c/a Ratio

1.7424

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.9676

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4717

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250860

Reference Citation

The crystal structure and related material properties of TmLu(HfPt)2 were obtained from the Materials Project database (MP-ID: mp-3250860, 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_TmLu(HfPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63876218
_cell_length_b   6.94393757
_cell_length_c   8.08259607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLu(HfPt)2
_chemical_formula_sum   'Tm2 Lu2 Hf4 Pt4'
_cell_volume   260.35072450
_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
  Tm  Tm0  1  0.25000000  0.98280180  0.32293391  1.0
  Tm  Tm1  1  0.25000000  0.48280180  0.17706609  1.0
  Lu  Lu2  1  0.75000000  0.01813849  0.67816997  1.0
  Lu  Lu3  1  0.75000000  0.51813849  0.82183003  1.0
  Hf  Hf4  1  0.25000000  0.35472405  0.57895878  1.0
  Hf  Hf5  1  0.25000000  0.85472405  0.92104122  1.0
  Hf  Hf6  1  0.75000000  0.64535959  0.42217292  1.0
  Hf  Hf7  1  0.75000000  0.14535959  0.07782708  1.0
  Pt  Pt8  1  0.25000000  0.23248215  0.90399537  1.0
  Pt  Pt9  1  0.25000000  0.73248215  0.59600463  1.0
  Pt  Pt10  1  0.75000000  0.76649392  0.09398784  1.0
  Pt  Pt11  1  0.75000000  0.26649392  0.40601216  1.0

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