DyEr19(Bi2P)4

High-Entropy Materials HEA

MP-ID: mp-3294278 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

DyEr19(Bi2P)4

MP-ID

mp-3294278

Elements

Sites

Density

10.1593

g/cm³

Volume

839.51

Å³

Cell a

7.9205

Cell b

8.8342

Cell c

11.9980

α Angle

90.00

β Angle

90.02

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
13.39	6.6109	8.8	(1,0,-1)
13.40	6.6092	8.3	(1,0,1)
14.77	5.9990	3.0	(0,0,2)
15.02	5.8973	1.9	(1,1,0)
17.87	4.9629	1.7	(0,1,2)
18.55	4.7828	2.6	(1,0,-2)
18.56	4.7815	2.5	(1,0,2)
20.10	4.4171	6.2	(0,2,0)
22.45	3.9602	4.3	(2,0,0)
23.66	3.7610	1.8	(2,0,-1)
23.66	3.7603	1.8	(2,0,1)
24.94	3.5704	2.1	(1,0,-3)
24.94	3.5696	2.0	(1,0,3)
25.74	3.4604	4.5	(2,1,-1)
25.75	3.4599	4.5	(2,1,1)
26.97	3.3055	1.0	(2,0,-2)
26.98	3.3046	1.0	(2,0,2)
27.49	3.2450	6.2	(1,2,-2)
27.49	3.2445	6.2	(1,2,2)
28.84	3.0959	2.0	(2,1,-2)
28.85	3.0951	2.0	(2,1,2)
29.79	2.9995	3.1	(0,0,4)
30.31	2.9486	1.5	(2,2,0)
31.24	2.8636	99.7	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.97875

eV/atom

Energy/atom

-37.87224

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8722

eV/atom

Volume/atom

26.23

Å³

c/a Ratio

1.5148

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0054

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.594

Element Family

Lanthanide

Solute Fraction

0.406

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0243

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5163

J/mol·K

Ω Parameter

3.3563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.908%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4085

smaller = more stable mixing

VEC

9.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.294

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7389

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflfa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294278

Reference Citation

The crystal structure and related material properties of DyEr19(Bi2P)4 were obtained from the Materials Project database (MP-ID: mp-3294278, 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_DyEr19(Bi2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92046958
_cell_length_b   8.83415359
_cell_length_c   11.99796453
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.01666123
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyEr19(Bi2P)4
_chemical_formula_sum   'Dy1 Er19 Bi8 P4'
_cell_volume   839.50527901
_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
  Dy  Dy0  1  0.64502117  0.75000000  0.70277910  1.0
  Er  Er1  1  0.35573602  0.25000000  0.29767454  1.0
  Er  Er2  1  0.14417042  0.25000000  0.79807888  1.0
  Er  Er3  1  0.85557020  0.75000000  0.20223217  1.0
  Er  Er4  1  0.12410556  0.75000000  0.79799880  1.0
  Er  Er5  1  0.87641782  0.25000000  0.20214142  1.0
  Er  Er6  1  0.62369949  0.25000000  0.70184192  1.0
  Er  Er7  1  0.37601936  0.75000000  0.29765311  1.0
  Er  Er8  1  0.53663759  0.75000000  0.99975755  1.0
  Er  Er9  1  0.46197050  0.25000000  0.00103197  1.0
  Er  Er10  1  0.03821793  0.25000000  0.50033893  1.0
  Er  Er11  1  0.96312655  0.75000000  0.49944300  1.0
  Er  Er12  1  0.81736872  0.44863352  0.93719116  1.0
  Er  Er13  1  0.18170215  0.55116739  0.06298629  1.0
  Er  Er14  1  0.31813414  0.55114612  0.56272087  1.0
  Er  Er15  1  0.18170215  0.94883261  0.06298629  1.0
  Er  Er16  1  0.68260015  0.44887043  0.43709178  1.0
  Er  Er17  1  0.81736872  0.05136648  0.93719116  1.0
  Er  Er18  1  0.68260015  0.05112957  0.43709178  1.0
  Er  Er19  1  0.31813414  0.94885388  0.56272087  1.0
  Bi  Bi20  1  0.92163113  0.01016388  0.67278765  1.0
  Bi  Bi21  1  0.07944837  0.99033269  0.32703428  1.0
  Bi  Bi22  1  0.41989883  0.99103791  0.82747734  1.0
  Bi  Bi23  1  0.07944837  0.50966731  0.32703428  1.0
  Bi  Bi24  1  0.57937419  0.00963457  0.17314359  1.0
  Bi  Bi25  1  0.92163113  0.48983612  0.67278765  1.0
  Bi  Bi26  1  0.57937419  0.49036543  0.17314359  1.0
  Bi  Bi27  1  0.41989883  0.50896209  0.82747734  1.0
  P  P28  1  0.92582467  0.75000000  0.98424603  1.0
  P  P29  1  0.07284280  0.25000000  0.01544277  1.0
  P  P30  1  0.42715001  0.25000000  0.51504440  1.0
  P  P31  1  0.57317656  0.75000000  0.48343049  1.0

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