MgZr(SiRh2)4

高熵材料 HEA

MP-ID: mp-3293544 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

MgZr(SiRh2)4

MP-ID

mp-3293544

Elements

Sites

Density

8.8702

g/cm³

Volume

393.55

Å³

Cell a

4.0100

Cell b

8.9151

Cell c

11.0086

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
9.92	8.9151	8.7	(0,1,0)
12.78	6.9282	4.7	(0,1,1)
16.10	5.5043	2.2	(0,0,2)
18.95	4.6835	10.0	(0,1,2)
21.51	4.1317	1.8	(0,2,1)
22.17	4.0100	1.8	(1,0,0)
24.34	3.6571	2.5	(1,1,0)
25.67	3.4706	1.1	(1,1,1)
26.26	3.3933	14.5	(0,1,3)
27.52	3.2411	3.7	(1,0,2)
29.32	3.0460	10.7	(1,1,2)
29.97	2.9812	1.0	(1,2,0)
31.08	2.8776	45.5	(1,2,1)
31.17	2.8690	2.6	(0,3,1)
31.58	2.8331	11.4	(0,2,3)
32.53	2.7521	5.8	(0,0,4)
34.09	2.6297	6.1	(0,1,4)
34.21	2.6214	19.8	(1,2,2)
34.29	2.6149	2.9	(0,3,2)
34.63	2.5903	1.2	(1,1,3)
38.44	2.3418	15.9	(0,2,4)
38.59	2.3333	100.0	(1,3,1)
38.92	2.3138	45.4	(1,2,3)
39.00	2.3094	20.6	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.91290

eV/atom

Energy/atom

-19.13462

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1346

eV/atom

Volume/atom

14.06

Å³

c/a Ratio

2.7453

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.6260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.038%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3355

smaller = more stable mixing

VEC

6.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.711

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293544

Reference Citation

The crystal structure and related material properties of MgZr(SiRh2)4 were obtained from the Materials Project database (MP-ID: mp-3293544, 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_MgZr(SiRh2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00997545
_cell_length_b   8.91509383
_cell_length_c   11.00855364
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr(SiRh2)4
_chemical_formula_sum   'Mg2 Zr2 Si8 Rh16'
_cell_volume   393.54816781
_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
  Mg  Mg0  1  0.75000000  0.86609882  0.18237451  1.0
  Mg  Mg1  1  0.75000000  0.63390118  0.68237451  1.0
  Zr  Zr2  1  0.25000000  0.13611879  0.82422231  1.0
  Zr  Zr3  1  0.25000000  0.36388121  0.32422231  1.0
  Si  Si4  1  0.25000000  0.42473214  0.63596862  1.0
  Si  Si5  1  0.25000000  0.07526786  0.13596862  1.0
  Si  Si6  1  0.75000000  0.60180556  0.36127730  1.0
  Si  Si7  1  0.75000000  0.89819444  0.86127730  1.0
  Si  Si8  1  0.25000000  0.60898733  0.05862841  1.0
  Si  Si9  1  0.25000000  0.89101267  0.55862841  1.0
  Si  Si10  1  0.75000000  0.37063202  0.93864958  1.0
  Si  Si11  1  0.75000000  0.12936798  0.43864958  1.0
  Rh  Rh12  1  0.25000000  0.62861581  0.50369571  1.0
  Rh  Rh13  1  0.25000000  0.87138419  0.00369571  1.0
  Rh  Rh14  1  0.75000000  0.39657563  0.49881913  1.0
  Rh  Rh15  1  0.75000000  0.10342437  0.99881913  1.0
  Rh  Rh16  1  0.25000000  0.69585516  0.26097455  1.0
  Rh  Rh17  1  0.25000000  0.80414484  0.76097455  1.0
  Rh  Rh18  1  0.75000000  0.30027630  0.72847395  1.0
  Rh  Rh19  1  0.75000000  0.19972370  0.22847395  1.0
  Rh  Rh20  1  0.25000000  0.18178936  0.56170593  1.0
  Rh  Rh21  1  0.25000000  0.31821064  0.06170593  1.0
  Rh  Rh22  1  0.75000000  0.84142052  0.44161119  1.0
  Rh  Rh23  1  0.75000000  0.65857948  0.94161119  1.0
  Rh  Rh24  1  0.25000000  0.02042708  0.34312283  1.0
  Rh  Rh25  1  0.25000000  0.47957292  0.84312283  1.0
  Rh  Rh26  1  0.75000000  0.00244490  0.66047498  1.0
  Rh  Rh27  1  0.75000000  0.49755510  0.16047498  1.0

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