Zr18BeRe8Rh

高熵材料 HEA

MP-ID: mp-3295642 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Zr18BeRe8Rh

MP-ID

mp-3295642

Elements

Sites

Density

9.6294

g/cm³

Volume

559.34

Å³

Cell a

8.6605

Cell b

8.6605

Cell c

8.6112

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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
11.80	7.5002	100.0	(1,0,-1,0)
20.51	4.3303	1.1	(2,-1,-1,0)
20.63	4.3056	5.2	(0,0,0,2)
25.91	3.4382	3.0	(2,0,-2,1)
25.91	3.4382	6.0	(2,-2,0,1)
31.56	2.8348	2.6	(3,-1,-2,0)
31.56	2.8348	2.6	(3,-2,-1,0)
31.64	2.8279	2.1	(2,0,-2,2)
33.43	2.6808	12.1	(1,0,-1,3)
35.92	2.5001	3.0	(3,0,-3,0)
35.92	2.5001	6.1	(3,-3,0,0)
37.46	2.4009	45.4	(3,0,-3,1)
37.46	2.4009	22.7	(3,-3,0,1)
38.00	2.3677	48.9	(3,-1,-2,2)
38.00	2.3677	48.9	(3,-2,-1,2)
39.54	2.2793	39.1	(2,0,-2,3)
41.72	2.1651	15.8	(4,-2,-2,0)
41.78	2.1620	9.2	(3,0,-3,2)
41.97	2.1528	17.7	(0,0,0,4)
43.75	2.0692	9.5	(1,0,-1,4)
44.82	2.0220	13.5	(4,-1,-3,1)
46.97	1.9343	6.2	(4,-2,-2,2)
47.15	1.9277	1.9	(2,-1,-1,4)
48.27	1.8852	7.8	(3,0,-3,3)

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Energy Properties

Formation Energy/atom

-0.31169

eV/atom

Energy/atom

-30.92795

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9280

eV/atom

Volume/atom

19.98

Å³

c/a Ratio

0.9943

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0286

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.643

Element Family

4d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3162

J/mol·K

Ω Parameter

1.0305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.715%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2915

smaller = more stable mixing

VEC

4.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.692

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295642

Reference Citation

The crystal structure and related material properties of Zr18BeRe8Rh were obtained from the Materials Project database (MP-ID: mp-3295642, 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_Zr18BeRe8Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66049309
_cell_length_b   8.66049273
_cell_length_c   8.61115074
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr18BeRe8Rh
_chemical_formula_sum   'Zr18 Be1 Re8 Rh1'
_cell_volume   559.34153734
_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
  Zr  Zr0  1  0.19639785  0.80360215  0.44667289  1.0
  Zr  Zr1  1  0.19639785  0.39279469  0.44667289  1.0
  Zr  Zr2  1  0.60720531  0.80360215  0.44667289  1.0
  Zr  Zr3  1  0.80396761  0.19603239  0.55306443  1.0
  Zr  Zr4  1  0.80396761  0.60793621  0.55306443  1.0
  Zr  Zr5  1  0.39206379  0.19603239  0.55306443  1.0
  Zr  Zr6  1  0.80396761  0.19603239  0.94693557  1.0
  Zr  Zr7  1  0.80396761  0.60793621  0.94693557  1.0
  Zr  Zr8  1  0.39206379  0.19603239  0.94693557  1.0
  Zr  Zr9  1  0.19639785  0.80360215  0.05332711  1.0
  Zr  Zr10  1  0.19639785  0.39279469  0.05332711  1.0
  Zr  Zr11  1  0.60720531  0.80360215  0.05332711  1.0
  Zr  Zr12  1  0.54216725  0.45783275  0.25000000  1.0
  Zr  Zr13  1  0.54216725  0.08433551  0.25000000  1.0
  Zr  Zr14  1  0.91566449  0.45783275  0.25000000  1.0
  Zr  Zr15  1  0.45997682  0.54002318  0.75000000  1.0
  Zr  Zr16  1  0.45997682  0.91995163  0.75000000  1.0
  Zr  Zr17  1  0.08004837  0.54002318  0.75000000  1.0
  Be  Be18  1  0.66666700  0.33333300  0.75000000  1.0
  Re  Re19  1  0.89165558  0.10834442  0.25000000  1.0
  Re  Re20  1  0.89165558  0.78331116  0.25000000  1.0
  Re  Re21  1  0.21668884  0.10834442  0.25000000  1.0
  Re  Re22  1  0.10774255  0.89225745  0.75000000  1.0
  Re  Re23  1  0.10774255  0.21548609  0.75000000  1.0
  Re  Re24  1  0.78451391  0.89225745  0.75000000  1.0
  Re  Re25  1  0.00000000  0.00000000  0.49966283  1.0
  Re  Re26  1  0.00000000  0.00000000  0.00033717  1.0
  Rh  Rh27  1  0.33333300  0.66666700  0.25000000  1.0

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