Ho2Th2AlRe7

高熵材料 HEA

MP-ID: mp-3293590 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ho2Th2AlRe7

MP-ID

mp-3293590

Elements

Sites

Density

15.4046

g/cm³

Volume

229.00

Å³

Cell a

5.4167

Cell b

5.4167

Cell c

9.0121

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
9.81	9.0121	3.7	(0,0,0,1)
19.70	4.5061	9.9	(0,0,0,2)
21.35	4.1611	19.0	(1,0,-1,1)
27.45	3.2497	12.0	(1,0,-1,2)
33.08	2.7084	16.3	(2,-1,-1,0)
33.08	2.7084	8.1	(1,1,-2,0)
35.48	2.5298	100.0	(1,0,-1,3)
38.38	2.3455	7.6	(2,-2,0,0)
38.38	2.3455	15.1	(2,0,-2,0)
38.79	2.3213	67.6	(2,-1,-1,2)
38.79	2.3213	33.8	(1,1,-2,2)
39.71	2.2699	39.7	(2,-2,0,1)
39.71	2.2699	79.4	(2,0,-2,1)
40.02	2.2530	19.7	(0,0,0,4)
43.50	2.0805	5.0	(2,-2,0,2)
43.50	2.0805	9.9	(2,0,-2,2)
44.62	2.0309	8.8	(1,0,-1,4)
45.07	2.0115	2.2	(2,-1,-1,3)
49.29	1.8487	6.5	(2,0,-2,3)
50.65	1.8024	1.7	(0,0,0,5)
52.61	1.7397	2.3	(3,-1,-2,1)
52.61	1.7397	1.2	(2,1,-3,1)
54.54	1.6825	2.8	(1,0,-1,5)
55.71	1.6499	3.9	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.28347

eV/atom

Energy/atom

-49.14344

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-49.1434

eV/atom

Volume/atom

19.08

Å³

c/a Ratio

1.6638

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Re · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

32.7315

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.492%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2936

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkeo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293590

Reference Citation

The crystal structure and related material properties of Ho2Th2AlRe7 were obtained from the Materials Project database (MP-ID: mp-3293590, 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

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Raw CIF Data

# generated using pymatgen
data_Ho2Th2AlRe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41671674
_cell_length_b   5.41671659
_cell_length_c   9.01210437
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Th2AlRe7
_chemical_formula_sum   'Ho2 Th2 Al1 Re7'
_cell_volume   228.99659548
_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
  Ho  Ho0  1  0.33333300  0.66666700  0.43804912  1.0
  Ho  Ho1  1  0.66666700  0.33333300  0.56195088  1.0
  Th  Th2  1  0.66666700  0.33333300  0.93235986  1.0
  Th  Th3  1  0.33333300  0.66666700  0.06764014  1.0
  Al  Al4  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re5  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re6  1  0.83002870  0.16997130  0.25691110  1.0
  Re  Re7  1  0.83002870  0.66005641  0.25691110  1.0
  Re  Re8  1  0.33994359  0.16997130  0.25691110  1.0
  Re  Re9  1  0.16997130  0.83002870  0.74308890  1.0
  Re  Re10  1  0.16997130  0.33994359  0.74308890  1.0
  Re  Re11  1  0.66005641  0.83002870  0.74308890  1.0

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