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HEAS Data Platform · Materials Science Database

Er5S7

Traditional Materials TRA

MP-ID: mp-1095508 · Space group: C2/m (#12)

Basic Information

Formula
Er5S7
MP-ID
mp-1095508
Elements
2
Sites
12
Density
6.6657
g/cm³
Volume
264.25
ų
Cell a
3.7532
Å
Cell b
6.6053
Å
Cell c
11.4865
Å
α Angle
103.95
°
β Angle
90.00
°
γ Angle
106.51
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.45 6.1296 1.4 (0,1,0)
15.94 5.5587 7.0 (0,0,2)
24.01 3.7058 3.6 (0,0,3)
24.17 3.6826 100.0 (0,1,2)
24.75 3.5969 89.4 (0,1,-3)
24.81 3.5888 31.0 (1,0,0)
25.51 3.4912 14.8 (1,0,-1)
26.66 3.3440 39.9 (1,0,1)
28.19 3.1656 46.7 (0,2,-1)
28.60 3.1215 24.0 (1,0,-2)
30.63 2.9187 6.8 (1,0,2)
31.19 2.8680 4.5 (0,1,3)
31.83 2.8111 5.3 (0,1,-4)
32.01 2.7962 38.9 (1,1,-1)
32.19 2.7808 1.1 (0,2,1)
32.39 2.7642 21.4 (1,1,0)
33.46 2.6785 8.9 (1,0,-3)
33.67 2.6622 55.6 (1,1,-2)
34.75 2.5817 21.3 (1,1,1)
34.75 2.5817 21.3 (1,-2,-1)
36.10 2.4881 3.7 (1,0,3)
36.88 2.4372 2.8 (0,2,2)
37.12 2.4219 9.0 (1,1,-3)
37.12 2.4219 9.0 (1,-2,3)
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Energy Properties

Formation Energy/atom
-2.35765
eV/atom
Energy/atom
-21.17977
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.1798
eV/atom
Volume/atom
22.02
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.583
Element Family
N/A
Solute Fraction
0.417
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.579
Family
Binary Alloy
Matrix Element
S · 0.583

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095508
Reference Citation

The crystal structure and related material properties of Er5S7 were obtained from the Materials Project database (MP-ID: mp-1095508, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Er5S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75319644
_cell_length_b   6.60525610
_cell_length_c   11.48651770
_cell_angle_alpha   103.95180706
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.50545618
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5S7
_chemical_formula_sum   'Er5 S7'
_cell_volume   264.25250655
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Er  Er1  1  0.11141986  0.22283873  0.42147574  1.0
  Er  Er2  1  0.88858014  0.77716127  0.57852426  1.0
  Er  Er3  1  0.30010531  0.60021261  0.18754774  1.0
  Er  Er4  1  0.69989469  0.39978739  0.81245226  1.0
  S  S5  1  0.50000000  -0.00000000  0.50000000  1.0
  S  S6  1  0.65887018  0.31773936  0.05133497  1.0
  S  S7  1  0.34113082  0.68226064  0.94866503  1.0
  S  S8  1  0.95879636  0.91759172  0.21478022  1.0
  S  S9  1  0.04120364  0.08240828  0.78521978  1.0
  S  S10  1  0.25895665  0.51791530  0.64703879  1.0
  S  S11  1  0.74104335  0.48208470  0.35296121  1.0
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