YbEr(Ni2As)4

高熵材料 HEA

MP-ID: mp-3293862 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YbEr(Ni2As)4

MP-ID

mp-3293862

Elements

Sites

Density

9.6229

g/cm³

Volume

191.46

Å³

Cell a

7.1826

Cell b

7.1826

Cell c

3.7112

α Angle

90.00

β Angle

90.00

γ Angle

90.21

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
17.43	5.0881	4.3	(1,-1,0)
17.49	5.0697	4.6	(1,1,0)
24.79	3.5913	2.3	(2,0,0)
27.04	3.2971	30.0	(1,0,1)
27.81	3.2075	1.1	(2,1,0)
29.80	2.9984	1.7	(1,-1,1)
29.84	2.9946	1.4	(1,1,1)
35.28	2.5441	26.1	(2,-2,0)
35.41	2.5348	24.3	(2,2,0)
36.98	2.4308	96.3	(2,-1,1)
37.04	2.4267	100.0	(2,1,1)
39.64	2.2738	39.4	(3,-1,0)
39.73	2.2689	38.6	(3,1,0)
43.11	2.0984	25.6	(2,-2,1)
43.22	2.0932	23.9	(2,2,1)
45.06	2.0119	15.0	(3,0,1)
46.86	1.9388	41.2	(3,-1,1)
46.94	1.9358	42.2	(3,1,1)
49.10	1.8556	50.3	(0,0,2)
50.85	1.7956	3.2	(4,0,0)
52.48	1.7435	14.2	(4,-1,0)
52.58	1.7405	13.3	(4,1,0)
54.07	1.6960	4.0	(3,-3,0)
54.28	1.6899	4.7	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.64512

eV/atom

Energy/atom

-16.72645

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7265

eV/atom

Volume/atom

13.68

Å³

c/a Ratio

0.5167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.994%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3145

smaller = more stable mixing

VEC

8.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293862

Reference Citation

The crystal structure and related material properties of YbEr(Ni2As)4 were obtained from the Materials Project database (MP-ID: mp-3293862, 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_YbEr(Ni2As)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18262639
_cell_length_b   7.18262639
_cell_length_c   3.71122748
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.20821676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbEr(Ni2As)4
_chemical_formula_sum   'Yb1 Er1 Ni8 As4'
_cell_volume   191.46141345
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.50000000  1.0
  Er  Er1  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni2  1  0.08688037  0.34402435  0.00000000  1.0
  Ni  Ni3  1  0.84672967  0.41166803  0.50000000  1.0
  Ni  Ni4  1  0.15327033  0.58833197  0.50000000  1.0
  Ni  Ni5  1  0.91311963  0.65597565  0.00000000  1.0
  Ni  Ni6  1  0.41166803  0.84672967  0.50000000  1.0
  Ni  Ni7  1  0.58833197  0.15327033  0.50000000  1.0
  Ni  Ni8  1  0.34402435  0.08688037  0.00000000  1.0
  Ni  Ni9  1  0.65597565  0.91311963  0.00000000  1.0
  As  As10  1  0.78031524  0.21968476  0.00000000  1.0
  As  As11  1  0.71744932  0.71744932  0.50000000  1.0
  As  As12  1  0.28255068  0.28255068  0.50000000  1.0
  As  As13  1  0.21968476  0.78031524  0.00000000  1.0

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