Er2Sc2TiOs7

高熵材料 HEA

MP-ID: mp-3293708 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Er2Sc2TiOs7

MP-ID

mp-3293708

Elements

Sites

Density

14.4505

g/cm³

Volume

207.29

Å³

Cell a

5.3029

Cell b

5.3029

Cell c

8.5119

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.39	8.5119	52.3	(0,0,0,1)
19.33	4.5924	6.8	(1,0,-1,0)
19.33	4.5924	3.4	(0,1,-1,0)
20.87	4.2559	38.6	(0,0,0,2)
21.99	4.0417	25.7	(1,0,-1,1)
28.60	3.1216	9.1	(1,0,-1,2)
31.53	2.8373	5.0	(0,0,0,3)
33.81	2.6515	2.8	(2,-1,-1,0)
33.81	2.6515	5.6	(1,1,-2,0)
35.46	2.5315	25.2	(2,-1,-1,1)
37.25	2.4138	25.4	(1,-1,0,3)
37.25	2.4138	50.8	(1,0,-1,3)
39.23	2.2962	6.4	(2,-2,0,0)
39.23	2.2962	12.8	(2,0,-2,0)
40.07	2.2504	33.6	(2,-1,-1,2)
40.07	2.2504	67.3	(1,1,-2,2)
40.70	2.2170	100.0	(2,0,-2,1)
40.70	2.2170	50.0	(0,2,-2,1)
42.48	2.1280	31.6	(0,0,0,4)
44.85	2.0209	26.2	(2,0,-2,2)
44.85	2.0209	13.1	(0,2,-2,2)
46.90	1.9372	1.2	(2,-1,-1,3)
46.90	1.9372	2.4	(1,1,-2,3)
47.07	1.9308	13.9	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-0.49936

eV/atom

Energy/atom

-40.03954

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.0395

eV/atom

Volume/atom

17.27

Å³

c/a Ratio

1.6051

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

1.0291

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.790%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4260

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.340

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293708

Reference Citation

The crystal structure and related material properties of Er2Sc2TiOs7 were obtained from the Materials Project database (MP-ID: mp-3293708, 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_Er2Sc2TiOs7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30289302
_cell_length_b   5.30289207
_cell_length_c   8.51185341
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Sc2TiOs7
_chemical_formula_sum   'Er2 Sc2 Ti1 Os7'
_cell_volume   207.29096256
_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
  Er  Er0  1  0.33333300  0.66666700  0.43722602  1.0
  Er  Er1  1  0.66666700  0.33333300  0.56277398  1.0
  Sc  Sc2  1  0.66666700  0.33333300  0.92862802  1.0
  Sc  Sc3  1  0.33333300  0.66666700  0.07137198  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os5  1  0.17291161  0.34582221  0.75512829  1.0
  Os  Os6  1  0.17291161  0.82708839  0.75512829  1.0
  Os  Os7  1  0.34582221  0.17291161  0.24487171  1.0
  Os  Os8  1  0.82708839  0.65417779  0.24487171  1.0
  Os  Os9  1  0.65417779  0.82708839  0.75512829  1.0
  Os  Os10  1  0.82708839  0.17291161  0.24487171  1.0
  Os  Os11  1  0.00000000  0.00000000  0.50000000  1.0

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