YbMnSiO4

高熵材料 HEA

MP-ID: mp-3293497 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

YbMnSiO4

MP-ID

mp-3293497

Elements

Sites

Density

6.1661

g/cm³

Volume

344.77

Å³

Cell a

4.9131

Cell b

6.4348

Cell c

10.9053

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
16.26	5.4527	16.9	(0,0,2)
24.21	3.6764	100.0	(1,1,1)
24.39	3.6500	1.5	(1,0,2)
27.73	3.2174	17.2	(0,2,0)
28.11	3.1748	2.4	(1,1,2)
30.59	2.9222	26.3	(1,0,3)
32.31	2.7710	30.8	(0,2,2)
32.85	2.7263	10.3	(0,0,4)
33.69	2.6607	54.8	(1,1,3)
34.32	2.6132	20.0	(1,2,1)
35.77	2.5103	11.7	(0,1,4)
36.58	2.4566	11.3	(2,0,0)
37.25	2.4136	1.2	(1,2,2)
37.53	2.3965	2.8	(2,0,1)
37.74	2.3839	2.0	(1,0,4)
40.27	2.2398	6.1	(2,0,2)
42.75	2.1153	3.0	(2,1,2)
43.51	2.0800	2.6	(0,2,4)
45.50	1.9935	1.1	(1,0,5)
46.51	1.9525	5.4	(2,2,0)
46.97	1.9346	18.7	(1,3,1)
47.30	1.9219	1.4	(2,2,1)
47.76	1.9042	8.2	(1,1,5)
49.28	1.8493	1.0	(1,3,2)

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Energy Properties

Formation Energy/atom

-2.75710

eV/atom

Energy/atom

-14.73947

eV/atom

Energy above Hull

0.3420

eV/atom

Uncorrected Energy

-14.7395

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

2.2196

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0834

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.049550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

2.1689

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.427%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9756

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.857

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293497

Reference Citation

The crystal structure and related material properties of YbMnSiO4 were obtained from the Materials Project database (MP-ID: mp-3293497, 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_YbMnSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91314061
_cell_length_b   6.43479200
_cell_length_c   10.90533507
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbMnSiO4
_chemical_formula_sum   'Yb4 Mn4 Si4 O16'
_cell_volume   344.77258166
_cell_formula_units_Z   4
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  0.01967368  0.75000000  0.72286540  1.0
  Yb  Yb1  1  0.98032632  0.25000000  0.27713460  1.0
  Yb  Yb2  1  0.51967368  0.25000000  0.77713460  1.0
  Yb  Yb3  1  0.48032632  0.75000000  0.22286540  1.0
  Mn  Mn4  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn5  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn6  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn7  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si8  1  0.58190613  0.75000000  0.91058077  1.0
  Si  Si9  1  0.41809387  0.25000000  0.08941923  1.0
  Si  Si10  1  0.08190613  0.25000000  0.58941923  1.0
  Si  Si11  1  0.91809387  0.75000000  0.41058077  1.0
  O  O12  1  0.71805404  0.54750386  0.84291576  1.0
  O  O13  1  0.28194596  0.45249614  0.15708424  1.0
  O  O14  1  0.21805404  0.45249614  0.65708424  1.0
  O  O15  1  0.28194596  0.04750386  0.15708424  1.0
  O  O16  1  0.78194596  0.54750386  0.34291576  1.0
  O  O17  1  0.71805404  0.95249614  0.84291576  1.0
  O  O18  1  0.78194596  0.95249614  0.34291576  1.0
  O  O19  1  0.21805404  0.04750386  0.65708424  1.0
  O  O20  1  0.77492388  0.75000000  0.54824064  1.0
  O  O21  1  0.22507612  0.25000000  0.45175936  1.0
  O  O22  1  0.27492388  0.25000000  0.95175936  1.0
  O  O23  1  0.72507612  0.75000000  0.04824064  1.0
  O  O24  1  0.25182161  0.75000000  0.91385910  1.0
  O  O25  1  0.74817839  0.25000000  0.08614090  1.0
  O  O26  1  0.75182161  0.25000000  0.58614090  1.0
  O  O27  1  0.24817839  0.75000000  0.41385910  1.0

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