ErSc(Ni2As)4

高熵材料 HEA

MP-ID: mp-3295135 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

ErSc(Ni2As)4

MP-ID

mp-3295135

Elements

Sites

Density

8.6703

g/cm³

Volume

187.97

Å³

Cell a

7.0981

Cell b

7.0981

Cell c

3.7309

α Angle

90.00

β Angle

90.00

γ Angle

89.67

Space Group

Cmmm

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
12.47	7.0979	42.5	(1,0,0)
17.62	5.0334	1.0	(1,1,0)
23.85	3.7309	6.0	(0,0,1)
25.09	3.5490	2.3	(2,0,0)
27.00	3.3025	6.9	(1,0,1)
28.05	3.1816	3.0	(2,1,0)
28.18	3.1670	18.5	(2,-1,0)
29.81	2.9973	17.7	(1,1,1)
29.87	2.9912	1.4	(1,-1,1)
34.89	2.5714	11.2	(2,0,1)
35.68	2.5167	25.0	(2,2,0)
35.89	2.5023	20.9	(2,-2,0)
37.14	2.4209	83.5	(2,1,1)
37.24	2.4144	100.0	(2,-1,1)
38.03	2.3660	5.5	(3,0,0)
40.10	2.2484	39.2	(3,1,0)
40.25	2.2407	32.4	(3,-1,0)
43.37	2.0864	61.7	(2,2,1)
43.55	2.0782	24.4	(2,-2,1)
45.39	1.9981	8.0	(3,0,1)
46.24	1.9634	5.3	(3,-2,0)
47.20	1.9258	39.5	(3,1,1)
47.32	1.9209	98.6	(3,-1,1)
48.82	1.8654	66.1	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.62523

eV/atom

Energy/atom

-14.91150

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9115

eV/atom

Volume/atom

13.43

Å³

c/a Ratio

0.5256

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

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

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

1.8801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.503%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2728

smaller = more stable mixing

VEC

7.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.263

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295135

Reference Citation

The crystal structure and related material properties of ErSc(Ni2As)4 were obtained from the Materials Project database (MP-ID: mp-3295135, 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_ErSc(Ni2As)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09804645
_cell_length_b   7.09804645
_cell_length_c   3.73087306
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.67181204
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErSc(Ni2As)4
_chemical_formula_sum   'Er1 Sc1 Ni8 As4'
_cell_volume   187.96674598
_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  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.08875473  0.34653149  0.00000000  1.0
  Ni  Ni3  1  0.84513819  0.41074701  0.50000000  1.0
  Ni  Ni4  1  0.15486181  0.58925299  0.50000000  1.0
  Ni  Ni5  1  0.91124527  0.65346851  0.00000000  1.0
  Ni  Ni6  1  0.41074701  0.84513819  0.50000000  1.0
  Ni  Ni7  1  0.58925299  0.15486181  0.50000000  1.0
  Ni  Ni8  1  0.34653149  0.08875473  0.00000000  1.0
  Ni  Ni9  1  0.65346851  0.91124527  0.00000000  1.0
  As  As10  1  0.78754931  0.21245069  0.00000000  1.0
  As  As11  1  0.72336933  0.72336933  0.50000000  1.0
  As  As12  1  0.27663067  0.27663067  0.50000000  1.0
  As  As13  1  0.21245069  0.78754931  0.00000000  1.0

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