Er17(TeRu2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-645701 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Er17(TeRu2)3

MP-ID

mp-645701

Elements

Sites

Density

9.6456

g/cm³

Volume

1,319.62

Å³

Cell a

3.9891

Cell b

16.2631

Cell c

20.5274

α Angle

95.35

β Angle

95.56

γ Angle

89.98

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.93	8.0957	1.3	(0,2,0)
11.38	7.7764	1.4	(0,2,-1)
12.14	7.2908	11.1	(0,2,1)
13.06	6.7803	11.8	(0,0,3)
13.32	6.6447	4.1	(0,2,-2)
22.39	3.9702	1.5	(1,0,0)
22.39	3.9700	1.7	(1,0,-1)
24.86	3.5822	5.3	(1,0,2)
24.86	3.5814	5.1	(1,0,-3)
25.48	3.4961	3.2	(1,2,-2)
25.48	3.4954	2.9	(1,-2,1)
26.01	3.4258	4.5	(1,2,1)
26.02	3.4243	4.8	(1,-2,-2)
26.69	3.3405	1.1	(0,4,3)
26.80	3.3269	1.4	(1,2,-3)
26.80	3.3265	1.4	(1,-2,2)
26.83	3.3224	1.4	(0,4,-4)
27.56	3.2370	1.1	(0,2,-6)
27.64	3.2274	2.4	(1,2,2)
27.65	3.2259	2.5	(1,-2,-3)
28.12	3.1728	1.2	(0,5,-2)
29.43	3.0348	1.4	(0,5,-3)
29.64	3.0141	1.4	(0,4,-5)
29.85	2.9929	15.0	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.60015

eV/atom

Energy/atom

-6.08968

eV/atom

Energy above Hull

0.0313

eV/atom

Uncorrected Energy

-6.0897

eV/atom

Volume/atom

25.38

Å³

c/a Ratio

5.1458

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4263

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.654

Element Family

Lanthanide

Solute Fraction

0.346

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8654

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1946

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.535%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4417

smaller = more stable mixing

VEC

10.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7877

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxoli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-645701

Reference Citation

The crystal structure and related material properties of Er17(TeRu2)3 were obtained from the Materials Project database (MP-ID: mp-645701, 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_Er17(TeRu2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98913000
_cell_length_b   16.26305034
_cell_length_c   20.52738685
_cell_angle_alpha   95.35448360
_cell_angle_beta   95.56231916
_cell_angle_gamma   89.97677596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er17(TeRu2)3
_chemical_formula_sum   'Er34 Te6 Ru12'
_cell_volume   1319.61839415
_cell_formula_units_Z   2
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  0.72773400  0.93085700  0.45812600  1.0
  Er  Er1  1  0.35683500  0.07864700  0.71095100  1.0
  Er  Er2  1  0.73110400  0.41648600  0.46173300  1.0
  Er  Er3  1  0.86901400  0.90282800  0.73237700  1.0
  Er  Er4  1  0.81553500  0.22018300  0.63041300  1.0
  Er  Er5  1  0.86893600  0.40157400  0.73887600  1.0
  Er  Er6  1  0.18446500  0.77981700  0.36958700  1.0
  Er  Er7  1  0.47487800  0.16384200  0.94575600  1.0
  Er  Er8  1  0.55722000  0.10894300  0.11599900  1.0
  Er  Er9  1  0.13106400  0.59842600  0.26112400  1.0
  Er  Er10  1  0.55619600  0.60997300  0.11566100  1.0
  Er  Er11  1  0.90777300  0.22830200  0.81273700  1.0
  Er  Er12  1  0.52512200  0.83615800  0.05424400  1.0
  Er  Er13  1  0.08890600  0.26687100  0.17964600  1.0
  Er  Er14  1  0.36232500  0.57818100  0.72252800  1.0
  Er  Er15  1  0.63767500  0.42181900  0.27747200  1.0
  Er  Er16  1  0.64316500  0.92135300  0.28904900  1.0
  Er  Er17  1  0.47370300  0.66608000  0.94948300  1.0
  Er  Er18  1  0.69543000  0.59972600  0.39169100  1.0
  Er  Er19  1  0.44278000  0.89105700  0.88400100  1.0
  Er  Er20  1  0.69958700  0.12471600  0.40327500  1.0
  Er  Er21  1  0.30041300  0.87528400  0.59672500  1.0
  Er  Er22  1  0.17564000  0.29099500  0.35210600  1.0
  Er  Er23  1  0.52629700  0.33392000  0.05051700  1.0
  Er  Er24  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er25  1  0.09222700  0.77169800  0.18726300  1.0
  Er  Er26  1  0.82436000  0.70900500  0.64789400  1.0
  Er  Er27  1  0.13098600  0.09717200  0.26762300  1.0
  Er  Er28  1  0.91109400  0.73312900  0.82035400  1.0
  Er  Er29  1  0.44380400  0.39002700  0.88433900  1.0
  Er  Er30  1  0.27226600  0.06914300  0.54187400  1.0
  Er  Er31  1  0.30457000  0.40027400  0.60830900  1.0
  Er  Er32  1  0.00000000  0.50000000  0.00000000  1.0
  Er  Er33  1  0.26889600  0.58351400  0.53826700  1.0
  Te  Te34  1  0.74678100  0.74857800  0.49970600  1.0
  Te  Te35  1  0.07233000  0.45308500  0.14756600  1.0
  Te  Te36  1  0.25321900  0.25142200  0.50029400  1.0
  Te  Te37  1  0.07836600  0.95357900  0.15118100  1.0
  Te  Te38  1  0.92767000  0.54691500  0.85243400  1.0
  Te  Te39  1  0.92163400  0.04642100  0.84881900  1.0
  Ru  Ru40  1  0.97669700  0.81147100  0.95151300  1.0
  Ru  Ru41  1  0.36140800  0.27495600  0.72214200  1.0
  Ru  Ru42  1  0.02293000  0.69093600  0.05067900  1.0
  Ru  Ru43  1  0.63859200  0.72504400  0.27785800  1.0
  Ru  Ru44  1  0.18789100  0.99523700  0.38046100  1.0
  Ru  Ru45  1  0.81210900  0.00476300  0.61953900  1.0
  Ru  Ru46  1  0.63333700  0.22052800  0.26875300  1.0
  Ru  Ru47  1  0.18675300  0.47695300  0.37477000  1.0
  Ru  Ru48  1  0.02330300  0.18852900  0.04848700  1.0
  Ru  Ru49  1  0.81324700  0.52304700  0.62523000  1.0
  Ru  Ru50  1  0.36666300  0.77947200  0.73124700  1.0
  Ru  Ru51  1  0.97707000  0.30906400  0.94932100  1.0

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