Er7Tm3OsRu3

高熵材料 HEA

MP-ID: mp-3295350 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Er7Tm3OsRu3

MP-ID

mp-3295350

Elements

Sites

Density

10.4455

g/cm³

Volume

345.14

Å³

Cell a

6.2439

Cell b

7.2253

Cell c

8.3222

α Angle

96.91

β Angle

112.00

γ Angle

90.05

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
11.57	7.6503	10.7	(0,0,1)
12.36	7.1637	4.4	(0,1,0)
15.32	5.7819	8.8	(1,0,0)
15.33	5.7803	3.1	(1,0,-1)
15.81	5.6060	2.4	(0,1,-1)
18.03	4.9192	2.1	(0,1,1)
19.24	4.6135	2.5	(1,-1,0)
19.26	4.6088	1.9	(1,1,-1)
20.20	4.3958	24.5	(1,-1,-1)
20.21	4.3931	27.3	(1,1,0)
22.51	3.9492	1.3	(1,0,-2)
23.25	3.8252	3.3	(0,0,2)
24.86	3.5819	5.3	(0,2,0)
26.85	3.3206	5.4	(1,-1,-2)
26.85	3.3200	8.2	(1,1,1)
28.59	3.1220	4.1	(2,0,-1)
28.65	3.1155	45.1	(1,-2,0)
28.68	3.1129	38.6	(1,2,-1)
28.87	3.0929	31.6	(0,2,1)
29.98	2.9808	20.2	(1,-2,-1)
30.00	2.9789	8.1	(1,2,0)
30.93	2.8910	3.0	(2,0,0)
30.94	2.8901	4.9	(2,0,-2)
31.24	2.8629	68.2	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.40693

eV/atom

Energy/atom

-34.12836

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.1284

eV/atom

Volume/atom

24.65

Å³

c/a Ratio

1.3328

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0394

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9375

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4323

smaller = more stable mixing

VEC

11.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8622

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295350

Reference Citation

The crystal structure and related material properties of Er7Tm3OsRu3 were obtained from the Materials Project database (MP-ID: mp-3295350, 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_Er7Tm3OsRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24393907
_cell_length_b   7.22527622
_cell_length_c   8.32214819
_cell_angle_alpha   96.91468508
_cell_angle_beta   112.00230307
_cell_angle_gamma   90.05491567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er7Tm3OsRu3
_chemical_formula_sum   'Er7 Tm3 Os1 Ru3'
_cell_volume   345.13775264
_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  0.79306759  0.08366480  0.81346632  1.0
  Er  Er1  1  0.97636523  0.41360126  0.18176641  1.0
  Er  Er2  1  0.20569758  0.91389150  0.18587148  1.0
  Er  Er3  1  0.02329522  0.58642871  0.81416275  1.0
  Er  Er4  1  0.20829226  0.18476491  0.56780997  1.0
  Er  Er5  1  0.63994060  0.31830752  0.43452612  1.0
  Er  Er6  1  0.79372834  0.81606497  0.43227976  1.0
  Tm  Tm7  1  0.35900029  0.68214788  0.56638831  1.0
  Tm  Tm8  1  0.42083915  0.25028073  0.00000424  1.0
  Tm  Tm9  1  0.57910554  0.75000955  0.99953652  1.0
  Os  Os10  1  0.60471551  0.42286866  0.78175472  1.0
  Ru  Ru11  1  0.82499189  0.07728458  0.22234028  1.0
  Ru  Ru12  1  0.39491736  0.57815857  0.22193758  1.0
  Ru  Ru13  1  0.17604142  0.92252537  0.77815753  1.0

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