Yb8Mn2PdN8

High-Entropy Materials HEA

MP-ID: mp-3296386 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Yb8Mn2PdN8

MP-ID

mp-3296386

Elements

Sites

Density

10.0709

g/cm³

Volume

282.39

Å³

Cell a

9.0417

Cell b

4.8201

Cell c

6.9984

α Angle

89.99

β Angle

74.47

γ Angle

74.54

Space Group

C2/m

Point Group

2/m

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
10.57	8.3714	1.0	(1,0,0)
13.17	6.7230	1.5	(0,0,1)
14.43	6.1402	4.3	(1,0,1)
19.16	4.6320	1.4	(1,1,0)
19.16	4.6319	1.4	(0,1,0)
21.67	4.1010	7.2	(2,0,1)
22.46	3.9594	1.0	(1,1,1)
22.46	3.9588	1.0	(0,1,-1)
24.15	3.6845	3.9	(0,1,1)
24.16	3.6842	3.9	(1,1,-1)
24.40	3.6480	2.0	(2,1,0)
24.40	3.6478	2.0	(1,-1,0)
25.67	3.4705	9.0	(1,0,2)
28.07	3.1792	15.9	(2,0,-1)
29.09	3.0701	13.6	(2,0,2)
29.91	2.9871	23.8	(1,-1,-1)
29.91	2.9870	23.8	(2,1,-1)
31.10	2.8756	24.5	(3,0,1)
31.31	2.8571	8.4	(1,0,-2)
31.66	2.8260	44.0	(1,1,2)
31.67	2.8256	44.0	(0,1,-2)
32.08	2.7905	11.7	(3,0,0)
32.23	2.7771	47.3	(3,1,1)
32.24	2.7768	47.3	(2,-1,1)

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Energy Properties

Formation Energy/atom

-1.45092

eV/atom

Energy/atom

-23.42946

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4295

eV/atom

Volume/atom

14.86

Å³

c/a Ratio

0.7740

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8348

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.421

Element Family

Lanthanide

Solute Fraction

0.579

Interstitial Fraction

0.421

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1204

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3147

J/mol·K

Ω Parameter

0.5395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9052

smaller = more stable mixing

VEC

9.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.856

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8082

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296386

Reference Citation

The crystal structure and related material properties of Yb8Mn2PdN8 were obtained from the Materials Project database (MP-ID: mp-3296386, 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

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Raw CIF Data

# generated using pymatgen
data_Yb8Mn2PdN8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04164501
_cell_length_b   4.82008469
_cell_length_c   6.99838941
_cell_angle_alpha   89.99108795
_cell_angle_beta   74.47013809
_cell_angle_gamma   74.53609324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb8Mn2PdN8
_chemical_formula_sum   'Yb8 Mn2 Pd1 N8'
_cell_volume   282.39219352
_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  0.05769597  0.97119802  0.74776295  1.0
  Yb  Yb1  1  0.94230403  0.02880198  0.25223705  1.0
  Yb  Yb2  1  0.67246766  0.66376337  0.46542788  1.0
  Yb  Yb3  1  0.32753234  0.33623663  0.53457212  1.0
  Yb  Yb4  1  0.81806024  0.59101662  0.97285043  1.0
  Yb  Yb5  1  0.18193976  0.40898338  0.02714957  1.0
  Yb  Yb6  1  0.39922818  0.80033527  0.19236681  1.0
  Yb  Yb7  1  0.60077182  0.19966473  0.80763319  1.0
  Mn  Mn8  1  0.37672286  0.81165099  0.79243046  1.0
  Mn  Mn9  1  0.62327714  0.18834901  0.20756954  1.0
  Pd  Pd10  1  0.00000000  0.50000000  0.50000000  1.0
  N  N11  1  0.21160618  0.89417048  0.99790516  1.0
  N  N12  1  0.78839382  0.10582952  0.00209484  1.0
  N  N13  1  0.35412137  0.82294102  0.55809726  1.0
  N  N14  1  0.64587863  0.17705898  0.44190274  1.0
  N  N15  1  0.56343506  0.71834814  0.82794207  1.0
  N  N16  1  0.43656494  0.28165186  0.17205793  1.0
  N  N17  1  0.93094183  0.53449879  0.24205947  1.0
  N  N18  1  0.06905817  0.46550121  0.75794053  1.0

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