Yb5Pr8Y7Si16

High-Entropy Materials HEA

MP-ID: mp-3293350 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb5Pr8Y7Si16

MP-ID

mp-3293350

Elements

Sites

Density

5.7492

g/cm³

Volume

885.02

Å³

Cell a

7.4822

Cell b

7.8751

Cell c

15.0199

α Angle

89.95

β Angle

90.10

γ Angle

90.08

Space Group

Point Group

Crystal System

Triclinic

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
5.88	15.0199	6.4	(0,0,1)
11.24	7.8751	2.1	(0,1,0)
11.78	7.5100	31.6	(0,0,2)
11.83	7.4822	1.8	(1,0,0)
12.69	6.9771	6.6	(0,1,1)
12.70	6.9720	2.6	(0,1,-1)
13.21	6.7020	1.4	(1,0,-1)
13.23	6.6925	1.4	(1,0,1)
16.33	5.4279	1.2	(1,-1,0)
16.35	5.4207	5.4	(1,1,0)
17.36	5.1079	8.6	(1,-1,-1)
17.38	5.1017	13.5	(1,-1,1)
17.39	5.0999	18.9	(1,1,-1)
17.40	5.0978	9.6	(1,1,1)
20.17	4.4031	12.5	(1,-1,-2)
20.20	4.3967	8.8	(1,1,-2)
20.20	4.3952	6.1	(1,-1,2)
20.21	4.3940	9.4	(1,1,2)
21.02	4.2268	9.4	(0,1,3)
21.04	4.2234	12.2	(0,1,-3)
22.58	3.9375	7.8	(0,2,0)
23.69	3.7550	25.2	(0,0,4)
23.78	3.7411	4.6	(2,0,0)
24.16	3.6836	13.0	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.82944

eV/atom

Energy/atom

-20.28649

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2865

eV/atom

Volume/atom

24.58

Å³

c/a Ratio

2.0074

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2074

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2873

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7022

J/mol·K

Ω Parameter

1.1320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.874%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3725

smaller = more stable mixing

VEC

4.972

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9286

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293350

Reference Citation

The crystal structure and related material properties of Yb5Pr8Y7Si16 were obtained from the Materials Project database (MP-ID: mp-3293350, 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_Yb5Pr8Y7Si16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48223648
_cell_length_b   7.87506660
_cell_length_c   15.01993754
_cell_angle_alpha   89.94879286
_cell_angle_beta   90.10111433
_cell_angle_gamma   90.07544515
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb5Pr8Y7Si16
_chemical_formula_sum   'Yb5 Pr8 Y7 Si16'
_cell_volume   885.01894328
_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  0.32100535  0.18061692  0.62199467  1.0
  Yb  Yb1  1  0.64968909  0.98954686  0.74866470  1.0
  Yb  Yb2  1  0.84672438  0.48678292  0.24980396  1.0
  Yb  Yb3  1  0.34674595  0.01314296  0.24953960  1.0
  Yb  Yb4  1  0.15450461  0.50881877  0.74881473  1.0
  Pr  Pr5  1  0.02494153  0.18189544  0.40059856  1.0
  Pr  Pr6  1  0.52549946  0.31703685  0.40057069  1.0
  Pr  Pr7  1  0.47423159  0.68243295  0.90107561  1.0
  Pr  Pr8  1  0.47459799  0.68249425  0.59943404  1.0
  Pr  Pr9  1  0.97536509  0.81847680  0.59964268  1.0
  Pr  Pr10  1  0.97496763  0.81792059  0.90250787  1.0
  Pr  Pr11  1  0.52490238  0.31886361  0.09863896  1.0
  Pr  Pr12  1  0.02520526  0.18190501  0.09940337  1.0
  Y  Y13  1  0.67784426  0.81874895  0.37569879  1.0
  Y  Y14  1  0.17916627  0.68101342  0.37686168  1.0
  Y  Y15  1  0.82309412  0.31715148  0.87710966  1.0
  Y  Y16  1  0.82194066  0.31899413  0.62382781  1.0
  Y  Y17  1  0.32223549  0.18222230  0.87691924  1.0
  Y  Y18  1  0.17812663  0.68171148  0.12338714  1.0
  Y  Y19  1  0.67860971  0.81832330  0.12306269  1.0
  Si  Si20  1  0.26092408  0.88427730  0.75181030  1.0
  Si  Si21  1  0.46833454  0.60760984  0.24971402  1.0
  Si  Si22  1  0.03036696  0.10648461  0.75221802  1.0
  Si  Si23  1  0.53486412  0.39561507  0.75095898  1.0
  Si  Si24  1  0.14045292  0.47352619  0.53688539  1.0
  Si  Si25  1  0.96874500  0.89160292  0.25007910  1.0
  Si  Si26  1  0.73669464  0.11153451  0.24979112  1.0
  Si  Si27  1  0.85309690  0.53053546  0.03598165  1.0
  Si  Si28  1  0.35317247  0.96982367  0.03621487  1.0
  Si  Si29  1  0.14775241  0.46834830  0.96434080  1.0
  Si  Si30  1  0.65083937  0.03099065  0.53472525  1.0
  Si  Si31  1  0.35715934  0.96830714  0.46142718  1.0
  Si  Si32  1  0.85205743  0.53170625  0.46343296  1.0
  Si  Si33  1  0.76434923  0.61273959  0.75103469  1.0
  Si  Si34  1  0.23606254  0.38811807  0.25002901  1.0
  Si  Si35  1  0.64572961  0.03067843  0.96379822  1.0

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