Er7Tm(Si4W3)4

High-Entropy Materials HEA

MP-ID: mp-3292138 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Er7Tm(Si4W3)4

MP-ID

mp-3292138

Elements

Sites

Density

11.2315

g/cm³

Volume

590.67

Å³

Cell a

6.6945

Cell b

6.8873

Cell c

12.8109

α Angle

90.01

β Angle

90.00

γ Angle

90.00

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
13.83	6.4055	16.1	(0,0,2)
14.60	6.0667	15.1	(0,1,-1)
14.60	6.0658	14.8	(0,1,1)
18.48	4.8006	2.8	(1,-1,0)
18.48	4.8003	2.8	(1,1,0)
19.75	4.4956	1.9	(1,-1,1)
19.75	4.4953	1.9	(1,1,-1)
19.75	4.4952	1.9	(1,-1,-1)
19.75	4.4949	1.8	(1,1,1)
23.15	3.8418	17.0	(1,-1,2)
23.15	3.8416	17.0	(1,1,-2)
23.16	3.8413	17.3	(1,-1,-2)
23.16	3.8411	17.2	(1,1,2)
24.53	3.6296	2.6	(0,1,-3)
24.53	3.6290	2.6	(0,1,3)
25.87	3.4437	13.7	(0,2,0)
26.63	3.3473	1.0	(2,0,0)
27.54	3.2385	1.5	(2,0,1)
27.54	3.2385	1.6	(2,0,-1)
27.86	3.2027	90.9	(0,0,4)
27.96	3.1909	36.5	(1,-1,3)
27.96	3.1908	36.8	(1,1,-3)
27.97	3.1905	36.4	(1,-1,-3)
27.97	3.1903	36.8	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.56618

eV/atom

Energy/atom

-29.16042

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1604

eV/atom

Volume/atom

16.41

Å³

c/a Ratio

1.9137

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

1.2752

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4086

smaller = more stable mixing

VEC

6.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfias

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292138

Reference Citation

The crystal structure and related material properties of Er7Tm(Si4W3)4 were obtained from the Materials Project database (MP-ID: mp-3292138, 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_Er7Tm(Si4W3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69449649
_cell_length_b   6.88730749
_cell_length_c   12.81094157
_cell_angle_alpha   90.01072051
_cell_angle_beta   89.99987957
_cell_angle_gamma   90.00458658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er7Tm(Si4W3)4
_chemical_formula_sum   'Er7 Tm1 Si16 W12'
_cell_volume   590.67478572
_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  0.49747080  0.66775835  0.59358611  1.0
  Er  Er1  1  0.99749981  0.83226249  0.90642478  1.0
  Er  Er2  1  0.50256309  0.33226057  0.09364685  1.0
  Er  Er3  1  0.00243304  0.16775347  0.40652072  1.0
  Er  Er4  1  0.50245301  0.33220282  0.40649052  1.0
  Er  Er5  1  0.00252740  0.16781643  0.09364130  1.0
  Er  Er6  1  0.49744757  0.66774926  0.90627854  1.0
  Tm  Tm7  1  0.99721483  0.83212218  0.59361865  1.0
  Si  Si8  1  0.66089756  0.95860826  0.45378302  1.0
  Si  Si9  1  0.16090187  0.54133782  0.04633183  1.0
  Si  Si10  1  0.33923650  0.04138318  0.95363152  1.0
  Si  Si11  1  0.83931315  0.45903286  0.54640698  1.0
  Si  Si12  1  0.33870796  0.04101207  0.54639857  1.0
  Si  Si13  1  0.83918025  0.45863398  0.95365222  1.0
  Si  Si14  1  0.66087164  0.95863767  0.04632510  1.0
  Si  Si15  1  0.16077185  0.54152799  0.45379048  1.0
  Si  Si16  1  0.46437493  0.36988740  0.74991660  1.0
  Si  Si17  1  0.96446299  0.12970515  0.74981357  1.0
  Si  Si18  1  0.53569656  0.63007160  0.25007373  1.0
  Si  Si19  1  0.03564880  0.87010365  0.25001529  1.0
  Si  Si20  1  0.69928530  0.86785350  0.74984250  1.0
  Si  Si21  1  0.19876272  0.63226381  0.74977647  1.0
  Si  Si22  1  0.30093166  0.13210464  0.25006831  1.0
  Si  Si23  1  0.80100124  0.36804344  0.25010451  1.0
  W  W24  1  0.66873462  0.16519507  0.62446418  1.0
  W  W25  1  0.16854701  0.33459164  0.87530608  1.0
  W  W26  1  0.33145609  0.83466229  0.12462924  1.0
  W  W27  1  0.83161095  0.66556176  0.37556311  1.0
  W  W28  1  0.33132125  0.83464198  0.37548765  1.0
  W  W29  1  0.83148777  0.66540288  0.12465228  1.0
  W  W30  1  0.66873039  0.16529758  0.87532364  1.0
  W  W31  1  0.16857110  0.33461261  0.62449770  1.0
  W  W32  1  0.83512050  0.50065282  0.74991107  1.0
  W  W33  1  0.33497271  0.99916514  0.74987838  1.0
  W  W34  1  0.16493661  0.49946794  0.25006356  1.0
  W  W35  1  0.66485549  0.00061771  0.25007993  1.0

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