ErSc(Ni2P)4

高熵材料 HEA

MP-ID: mp-3295345 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

ErSc(Ni2P)4

MP-ID

mp-3295345

Elements

Sites

Density

7.7889

g/cm³

Volume

171.76

Å³

Cell a

6.9507

Cell b

6.9507

Cell c

3.5552

α Angle

90.00

β Angle

90.00

γ Angle

90.11

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
12.74	6.9507	52.6	(1,0,0)
25.05	3.5552	6.4	(0,0,1)
25.63	3.4754	7.7	(2,0,0)
28.19	3.1652	11.5	(1,0,1)
28.70	3.1110	16.8	(2,-1,0)
28.74	3.1060	4.9	(2,1,0)
31.06	2.8796	27.3	(1,1,1)
36.14	2.4852	10.5	(2,0,1)
36.53	2.4599	6.1	(2,-2,0)
36.60	2.4550	5.8	(2,2,0)
38.45	2.3412	95.1	(2,-1,1)
38.49	2.3391	100.0	(2,1,1)
38.87	2.3169	4.7	(3,0,0)
41.04	2.1993	45.3	(3,-1,0)
41.09	2.1967	42.2	(3,1,0)
44.80	2.0229	51.6	(2,-2,1)
44.87	2.0202	16.0	(2,2,1)
47.19	1.9260	14.8	(3,2,0)
48.68	1.8704	12.2	(3,-1,1)
48.73	1.8687	58.0	(3,1,1)
51.40	1.7776	44.4	(0,0,2)
53.19	1.7222	3.3	(1,0,2)
54.40	1.6866	26.3	(4,-1,0)
54.45	1.6850	6.8	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.85324

eV/atom

Energy/atom

-13.50938

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5094

eV/atom

Volume/atom

12.27

Å³

c/a Ratio

0.5115

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0101

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

0.286

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

0.3532

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2757

smaller = more stable mixing

VEC

8.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.180

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295345

Reference Citation

The crystal structure and related material properties of ErSc(Ni2P)4 were obtained from the Materials Project database (MP-ID: mp-3295345, 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(Ni2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95072662
_cell_length_b   6.95072662
_cell_length_c   3.55517830
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.11470560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErSc(Ni2P)4
_chemical_formula_sum   'Er1 Sc1 Ni8 P4'
_cell_volume   171.75956478
_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  0.00000000  0.00000000  0.50000000  1.0
  Sc  Sc1  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni2  1  0.58270818  0.16622803  0.50000000  1.0
  Ni  Ni3  1  0.41729182  0.83377197  0.50000000  1.0
  Ni  Ni4  1  0.08345305  0.33515717  0.00000000  1.0
  Ni  Ni5  1  0.91654695  0.66484283  0.00000000  1.0
  Ni  Ni6  1  0.16622803  0.58270818  0.50000000  1.0
  Ni  Ni7  1  0.83377197  0.41729182  0.50000000  1.0
  Ni  Ni8  1  0.33515717  0.08345305  0.00000000  1.0
  Ni  Ni9  1  0.66484283  0.91654695  0.00000000  1.0
  P  P10  1  0.71594515  0.71594515  0.50000000  1.0
  P  P11  1  0.28405485  0.28405485  0.50000000  1.0
  P  P12  1  0.22549303  0.77450697  0.00000000  1.0
  P  P13  1  0.77450697  0.22549303  0.00000000  1.0

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