YErMn17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296345 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

YErMn17

MP-ID

mp-3296345

Elements

Sites

Density

6.4638

g/cm³

Volume

305.74

Å³

Cell a

6.7507

Cell b

6.7507

Cell c

6.7507

α Angle

86.24

β Angle

86.24

γ Angle

86.24

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
13.17	6.7234	8.3	(1,0,0)
18.08	4.9077	3.9	(1,0,1)
18.08	4.9077	2.0	(1,1,0)
19.24	4.6141	1.8	(1,0,-1)
23.38	3.8044	11.8	(1,1,-1)
26.51	3.3617	3.2	(2,0,0)
28.95	3.0837	32.6	(2,1,0)
30.45	2.9353	15.6	(2,0,-1)
30.86	2.8976	11.3	(1,2,1)
30.86	2.8976	5.6	(2,1,1)
32.97	2.7171	8.5	(2,1,-1)
33.64	2.6640	55.3	(2,-1,-1)
36.62	2.4539	57.8	(2,2,0)
37.88	2.3750	1.8	(2,2,1)
39.04	2.3071	94.4	(2,0,-2)
40.24	2.2411	100.0	(2,-1,2)
40.24	2.2411	19.6	(2,2,-1)
41.69	2.1665	31.6	(3,1,0)
42.82	2.1117	11.3	(1,3,1)
42.82	2.1117	5.7	(3,1,1)
43.34	2.0879	1.7	(3,0,-1)
43.67	2.0728	29.1	(2,2,2)
44.97	2.0159	19.5	(3,-1,1)
44.97	2.0159	19.5	(3,1,-1)

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Energy Properties

Formation Energy/atom

0.16033

eV/atom

Energy/atom

-15.83208

eV/atom

Energy above Hull

0.1807

eV/atom

Uncorrected Energy

-15.8321

eV/atom

Volume/atom

16.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

60.9642

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.199400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.895

Element Family

3d-TM

Solute Fraction

0.105

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4095

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.4042

J/mol·K

Ω Parameter

1.4376

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.729%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0983

smaller = more stable mixing

VEC

7.053

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.3727

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.695

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.895

Related Tasks

Related computation task IDs (1)

aaahfogn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296345

Reference Citation

The crystal structure and related material properties of YErMn17 were obtained from the Materials Project database (MP-ID: mp-3296345, 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_YErMn17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75073520
_cell_length_b   6.75073584
_cell_length_c   6.75073574
_cell_angle_alpha   86.23539289
_cell_angle_beta   86.23538910
_cell_angle_gamma   86.23540501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YErMn17
_chemical_formula_sum   'Y1 Er1 Mn17'
_cell_volume   305.73923393
_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
  Y  Y0  1  0.64420228  0.64420228  0.64420228  1.0
  Er  Er1  1  0.35547741  0.35547741  0.35547741  1.0
  Mn  Mn2  1  0.28751787  0.00036522  0.71238155  1.0
  Mn  Mn3  1  0.00036522  0.71238155  0.28751787  1.0
  Mn  Mn4  1  0.71238155  0.28751787  0.00036522  1.0
  Mn  Mn5  1  0.00036522  0.28751787  0.71238155  1.0
  Mn  Mn6  1  0.28751787  0.71238155  0.00036522  1.0
  Mn  Mn7  1  0.71238155  0.00036522  0.28751787  1.0
  Mn  Mn8  1  0.64809114  0.14456429  0.64809114  1.0
  Mn  Mn9  1  0.14456429  0.64809114  0.64809114  1.0
  Mn  Mn10  1  0.64809114  0.64809114  0.14456429  1.0
  Mn  Mn11  1  0.35065978  0.85699196  0.35065978  1.0
  Mn  Mn12  1  0.85699196  0.35065978  0.35065978  1.0
  Mn  Mn13  1  0.35065978  0.35065978  0.85699196  1.0
  Mn  Mn14  1  0.99989246  0.50040318  0.99989246  1.0
  Mn  Mn15  1  0.50040318  0.99989246  0.99989246  1.0
  Mn  Mn16  1  0.99989246  0.99989246  0.50040318  1.0
  Mn  Mn17  1  0.10248415  0.10248415  0.10248415  1.0
  Mn  Mn18  1  0.89805969  0.89805969  0.89805969  1.0

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