Er4TmMo2C7

High-Entropy Materials HEA

MP-ID: mp-3294451 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Er4TmMo2C7

MP-ID

mp-3294451

Elements

Sites

Density

9.3738

g/cm³

Volume

197.33

Å³

Cell a

8.3049

Cell b

8.3049

Cell c

3.3863

α Angle

90.00

β Angle

90.00

γ Angle

122.34

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
12.62	7.0167	7.5	(1,0,-1,0)
21.42	4.1489	3.5	(2,-1,-1,0)
21.42	4.1489	3.5	(1,-2,1,0)
22.20	4.0047	6.0	(1,1,-2,0)
24.47	3.6378	15.2	(2,-2,0,0)
26.32	3.3863	7.5	(0,0,0,1)
29.28	3.0497	31.5	(1,0,-1,1)
32.74	2.7353	11.6	(3,-2,-1,0)
32.74	2.7353	11.6	(2,-3,1,0)
33.27	2.6927	38.3	(3,-1,-2,0)
33.27	2.6927	38.3	(1,-3,2,0)
34.14	2.6260	39.2	(2,1,-3,0)
34.18	2.6234	2.7	(2,-1,-1,1)
34.69	2.5858	84.0	(1,1,-2,1)
36.24	2.4786	100.0	(2,-2,0,1)
37.07	2.4252	2.8	(3,-3,0,0)
38.49	2.3389	4.9	(3,0,-3,0)
38.49	2.3389	4.9	(0,3,-3,0)
42.48	2.1278	3.3	(3,-2,-1,1)
42.48	2.1278	3.3	(2,-3,1,1)
42.91	2.1076	4.5	(3,-1,-2,1)
42.91	2.1076	4.5	(1,-3,2,1)
43.62	2.0751	2.2	(2,1,-3,1)
45.29	2.0024	11.7	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.53087

eV/atom

Energy/atom

-21.43069

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4307

eV/atom

Volume/atom

14.09

Å³

c/a Ratio

0.4077

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0095

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

1.5104

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5995

smaller = more stable mixing

VEC

7.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfllr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294451

Reference Citation

The crystal structure and related material properties of Er4TmMo2C7 were obtained from the Materials Project database (MP-ID: mp-3294451, 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_Er4TmMo2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.30490539
_cell_length_b   8.30490378
_cell_length_c   3.38627622
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.34014016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4TmMo2C7
_chemical_formula_sum   'Er4 Tm1 Mo2 C7'
_cell_volume   197.32878529
_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  0.07529792  0.33326010  0.50000000  1.0
  Er  Er1  1  0.92470208  0.66673990  0.50000000  1.0
  Er  Er2  1  0.66673990  0.92470208  0.50000000  1.0
  Er  Er3  1  0.33326010  0.07529792  0.50000000  1.0
  Tm  Tm4  1  0.50000000  0.50000000  0.00000000  1.0
  Mo  Mo5  1  0.71237460  0.28762540  0.00000000  1.0
  Mo  Mo6  1  0.28762540  0.71237460  0.00000000  1.0
  C  C7  1  0.62251677  0.37748323  0.50000000  1.0
  C  C8  1  0.37748323  0.62251677  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.16834716  0.16834716  0.00000000  1.0
  C  C11  1  0.83165284  0.83165284  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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