Er6Zn22AsRh

高熵材料 HEA

MP-ID: mp-3296152 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Er6Zn22AsRh

MP-ID

mp-3296152

Elements

Sites

Density

8.6941

g/cm³

Volume

500.48

Å³

Cell a

8.9381

Cell b

8.8481

Cell c

8.9381

α Angle

60.33

β Angle

59.53

γ Angle

60.33

Space Group

Immm

Point Group

mmm

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
12.18	7.2689	4.6	(1,1,1)
19.87	4.4684	1.7	(1,1,2)
19.87	4.4684	1.7	(0,1,-1)
24.44	3.6416	9.0	(2,0,0)
24.49	3.6344	8.2	(2,2,2)
28.00	3.1871	9.7	(2,0,2)
28.49	3.1328	9.8	(0,2,2)
28.49	3.1328	9.8	(2,2,0)
30.84	2.8995	4.1	(3,1,1)
30.87	2.8968	4.0	(3,2,2)
31.04	2.8814	1.4	(2,0,-1)
31.13	2.8735	2.1	(2,3,2)
31.49	2.8407	7.8	(3,1,2)
31.83	2.8116	2.7	(1,2,3)
31.83	2.8116	8.1	(1,2,-1)
31.90	2.8053	3.5	(2,1,-1)
31.98	2.7988	2.1	(1,3,2)
31.98	2.7988	2.1	(2,3,1)
34.65	2.5885	5.0	(3,0,1)
34.69	2.5860	3.5	(3,2,3)
34.94	2.5677	10.8	(3,1,0)
35.01	2.5627	9.9	(3,3,2)
36.67	2.4505	8.1	(3,0,2)
36.68	2.4500	12.1	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.46549

eV/atom

Energy/atom

-15.07981

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0798

eV/atom

Volume/atom

16.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Zn · 0.733

Element Family

3d-TM

Solute Fraction

0.267

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4523

J/mol·K

Ω Parameter

8.1799

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2331

smaller = more stable mixing

VEC

11.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.772

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296152

Reference Citation

The crystal structure and related material properties of Er6Zn22AsRh were obtained from the Materials Project database (MP-ID: mp-3296152, 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_Er6Zn22AsRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93806510
_cell_length_b   8.84807349
_cell_length_c   8.93806616
_cell_angle_alpha   60.33250194
_cell_angle_beta   59.52527651
_cell_angle_gamma   60.33250768
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Zn22AsRh
_chemical_formula_sum   'Er6 Zn22 As1 Rh1'
_cell_volume   500.48100709
_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
  Er  Er0  1  0.72302260  0.28727912  0.27697740  1.0
  Er  Er1  1  0.71653450  0.28346550  0.71653450  1.0
  Er  Er2  1  0.72302260  0.71272088  0.27697740  1.0
  Er  Er3  1  0.27697740  0.71272088  0.72302260  1.0
  Er  Er4  1  0.28346550  0.71653450  0.28346550  1.0
  Er  Er5  1  0.27697740  0.28727912  0.72302260  1.0
  Zn  Zn6  1  0.62454405  0.12663931  0.12217833  1.0
  Zn  Zn7  1  0.12537318  0.62103942  0.12537318  1.0
  Zn  Zn8  1  0.12217833  0.12663931  0.62454405  1.0
  Zn  Zn9  1  0.12537318  0.12821523  0.12537318  1.0
  Zn  Zn10  1  0.37545595  0.87336069  0.87782167  1.0
  Zn  Zn11  1  0.87462682  0.37896058  0.87462682  1.0
  Zn  Zn12  1  0.87782167  0.87336069  0.37545595  1.0
  Zn  Zn13  1  0.87462682  0.87178477  0.87462682  1.0
  Zn  Zn14  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn15  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn16  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn17  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn18  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn19  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn20  1  0.01622055  0.32802034  0.32773776  1.0
  Zn  Zn21  1  0.33153866  0.00928599  0.33153866  1.0
  Zn  Zn22  1  0.32773776  0.32802034  0.01622055  1.0
  Zn  Zn23  1  0.33153866  0.32763368  0.33153866  1.0
  Zn  Zn24  1  0.98377945  0.67197966  0.67226224  1.0
  Zn  Zn25  1  0.66846134  0.99071401  0.66846134  1.0
  Zn  Zn26  1  0.67226224  0.67197966  0.98377945  1.0
  Zn  Zn27  1  0.66846134  0.67236632  0.66846134  1.0
  As  As28  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh29  1  0.00000000  0.50000000  0.00000000  1.0

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